The CIF_CORE dictionary records all the CORE data items defined and used with in the Crystallographic Information Framework (CIF).

Generated from /home/jrh/COMCIFS/cif_core/cif_core.dic, version 3.0.06

Categories that may have more than one row are called loop categories. Datanames making up the keys for these categories have a dot suffix.

Table of Contents

CIF_CORE

The CIF_CORE group contains the definitions of data items that are common to all domains of crystallographic studies.

DIFFRACTION

The DICTIONARY group encompassing the CORE DIFFRACTION data items defined and used with in the Crystallographic Information Framework (CIF).

DIFFRN

The CATEGORY of data items used to describe the diffraction experiment.

_diffrn.ambient_environment

The gas or liquid environment of the crystal sample, if not air.

Aliases

_diffrn_ambient_environment

_diffrn.ambient_pressure

Mean hydrostatic pressure at which intensities were measured.

Aliases

_diffrn_ambient_pressure

_diffrn.ambient_pressure_gt

Mean hydrostatic pressure above which intensities were measured. These items allow for a pressure range to be given. _diffrn.ambient_pressure should be used in preference to this item when possible.

Aliases

_diffrn_ambient_pressure_gt

_diffrn.ambient_pressure_lt

Mean hydrostatic pressure below which intensities were measured. These items allow for a pressure range to be given. _diffrn.ambient_pressure should be used in preference to this item when possible.

Aliases

_diffrn_ambient_pressure_lt

_diffrn.ambient_pressure_su

Standard Uncertainty of the Mean hydrostatic pressure at which intensities were measured.

Aliases

_diffrn_ambient_pressure_su
_diffrn.ambient_pressure_esd

_diffrn.ambient_temperature

Mean temperature at which intensities were measured.

Aliases

_diffrn_ambient_temperature
_diffrn_ambient_temp
_diffrn.ambient_temp

_diffrn.ambient_temperature_details

A description of special aspects of temperature control during data collection.

Aliases

_diffrn_ambient_temp_details
_diffrn.ambient_temp_details

_diffrn.ambient_temperature_gt

Mean temperature above which intensities were measured. These items allow for a temperature range to be given. _diffrn.ambient_temperature should be used in preference to this item when possible.

Aliases

_diffrn_ambient_temp_gt
_diffrn_ambient_temperature_gt
_diffrn.ambient_temp_gt

_diffrn.ambient_temperature_lt

Mean temperature below which intensities were measured. These items allow for a temperature range to be given. _diffrn.ambient_temperature should be used in preference to this item when possible.

Aliases

_diffrn_ambient_temp_lt
_diffrn_ambient_temperature_lt
_diffrn.ambient_temp_lt

_diffrn.ambient_temperature_su

Standard Uncertainty of the mean temperature at which intensities were measured.

Aliases

_diffrn_ambient_temperature_su
_diffrn_ambient_temp_su
_diffrn.ambient_temp_esd

_diffrn.crystal_support

The physical device used to support the crystal during data collection.

_diffrn.crystal_treatment

Remarks about how the crystal was treated prior to intensity measurement. Particularly relevant when intensities were measured at low temperature.

Aliases

_diffrn_crystal_treatment

_diffrn.measured_fraction_theta_full

Fraction of unique (symmetry-independent) reflections measured out to _diffrn_reflns.theta_full.

Aliases

_diffrn_measured_fraction_theta_full

_diffrn.measured_fraction_theta_max

Fraction of unique (symmetry-independent) reflections measured out to _diffrn_reflns.theta_max.

Aliases

_diffrn_measured_fraction_theta_max

_diffrn.special_details

Special details of the diffraction measurement process. Should include information about source instability, crystal motion, degradation, etc.

Aliases

_diffrn_special_details
_diffrn.details

_diffrn.symmetry_description

Recorded diffraction point symmetry, systematic absences and possible space group(s) or superspace group(s) compatible with these.

Aliases

_diffrn_symmetry_description

DIFFRN_ATTENUATOR

The CATEGORY of data items which specify the attenuators used in the diffraction source.

_diffrn_attenuator.code•

Code identifying a particular attenuator setting; referenced by the _diffrn_refln.attenuator_code which is stored with the intensities.

Aliases

_diffrn_attenuator_code

_diffrn_attenuator.material

Description of the material from which the attenuator is made.

Aliases

_diffrn_attenuator_material

_diffrn_attenuator.scale

The scale factor applied to a measured intensity if it is reduced by an attenuator identified by _diffrn_attenuator.code.

Aliases

_diffrn_attenuator_scale

DIFFRN_DETECTOR

The CATEGORY of data items which specify the detectors used in the in the measurement of diffraction intensities.

_diffrn_detector.area_resol_mean

The resolution limit of an area diffraction radiation detector.

Aliases

_diffrn_detector_area_resol_mean

_diffrn_detector.description

Description of the type of diffraction radiation detector.

Aliases

_diffrn_radiation_detector
_diffrn_detector
_diffrn_detector.detector

_diffrn_detector.details

Description of special aspects of the radiation detector.

Aliases

_diffrn_detector_details

_diffrn_detector.dtime

The maximum time between two detector signals that cannot be resolved.

Aliases

_diffrn_detector_dtime
_diffrn_radiation.detector_dtime
_diffrn_radiation_detector_dtime

_diffrn_detector.make

The make, model or name of the diffraction radiation detector.

Aliases

_diffrn_detector_type
_diffrn_detector.type

DIFFRN_MEASUREMENT

The CATEGORY of data items which specify the details of the diffraction measurement.

_diffrn_measurement.details

Description of special aspects of the diffraction measurement.

Aliases

_diffrn_measurement_details
_diffrn.measurement_details

_diffrn_measurement.device_class

Type of goniometer device used to mount and orient the specimen.

Aliases

_diffrn_measurement_device
_diffrn.measurement_device_class
_diffrn_measurement.device

_diffrn_measurement.device_details

Details of the goniometer device used in the diffraction experiment.

Aliases

_diffrn_measurement_device_details
_diffrn.measurement_device_details

_diffrn_measurement.device_make

The make, model or name of the goniometer device used.

Aliases

_diffrn_measurement_device_type
_diffrn.measurement_device_make
_diffrn_measurement.device_type

_diffrn_measurement.method

Description of scan method used to measure diffraction intensities.

Aliases

_diffrn_measurement_method
_diffrn.measurement_method

_diffrn_measurement.specimen_support

Mounting method for the crystal specimum during data collection.

Aliases

_diffrn_measurement_specimen_support
_diffrn.measurement_specimen_support

DIFFRN_ORIENT

The CATEGORY of data items which specify the orientation of the crystal axes to the diffractometer goniometer.

DIFFRN_ORIENT_MATRIX

The CATEGORY of data items which specify the matrix specifying the orientation of the crystal axes to the diffractometer goniometer.

_diffrn_orient_matrix.type

Description of orientation matrix and how it should be applied to define the orientation of the crystal with respect to the diffractometer axes.

Aliases

_diffrn_orient_matrix_type

_diffrn_orient_matrix.UB_11

(Generic definition) The set of data items which specify the elements of the matrix of the orientation of the crystal axes to the diffractometer goniometer.

Aliases

_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix.UB[1][1]

_diffrn_orient_matrix.UB_12

(Generic definition) The set of data items which specify the elements of the matrix of the orientation of the crystal axes to the diffractometer goniometer.

Aliases

_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix.UB[1][2]

_diffrn_orient_matrix.UB_13

(Generic definition) The set of data items which specify the elements of the matrix of the orientation of the crystal axes to the diffractometer goniometer.

Aliases

_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix.UB[1][3]

_diffrn_orient_matrix.UB_21

(Generic definition) The set of data items which specify the elements of the matrix of the orientation of the crystal axes to the diffractometer goniometer.

Aliases

_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix.UB[2][1]

_diffrn_orient_matrix.UB_22

(Generic definition) The set of data items which specify the elements of the matrix of the orientation of the crystal axes to the diffractometer goniometer.

Aliases

_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix.UB[2][2]

_diffrn_orient_matrix.UB_23

(Generic definition) The set of data items which specify the elements of the matrix of the orientation of the crystal axes to the diffractometer goniometer.

Aliases

_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix.UB[2][3]

_diffrn_orient_matrix.UB_31

(Generic definition) The set of data items which specify the elements of the matrix of the orientation of the crystal axes to the diffractometer goniometer.

Aliases

_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix.UB[3][1]

_diffrn_orient_matrix.UB_32

(Generic definition) The set of data items which specify the elements of the matrix of the orientation of the crystal axes to the diffractometer goniometer.

Aliases

_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix.UB[3][2]

_diffrn_orient_matrix.UB_33

(Generic definition) The set of data items which specify the elements of the matrix of the orientation of the crystal axes to the diffractometer goniometer.

Aliases

_diffrn_orient_matrix_UB_33
_diffrn_orient_matrix.UB[3][3]

_diffrn_orient_matrix.UBIJ

The 3x3 matrix specifying the orientation of the crystal with respect to the diffractometer axes.

DIFFRN_ORIENT_REFLN

The CATEGORY of data items which specify the reflections used to calculate the matrix which gives the orientation of the crystal axes to the diffractometer goniometer.

_diffrn_orient_refln.angle_chi

(Generic definition) Diffractometer angle of a reflection measured at the centre of the diffraction peak and used to determine _diffrn_orient_matrix.UBIJ.

Aliases

_diffrn_orient_refln_angle_chi

_diffrn_orient_refln.angle_kappa

(Generic definition) Diffractometer angle of a reflection measured at the centre of the diffraction peak and used to determine _diffrn_orient_matrix.UBIJ.

Aliases

_diffrn_orient_refln_angle_kappa

_diffrn_orient_refln.angle_omega

(Generic definition) Diffractometer angle of a reflection measured at the centre of the diffraction peak and used to determine _diffrn_orient_matrix.UBIJ.

Aliases

_diffrn_orient_refln_angle_omega

_diffrn_orient_refln.angle_phi

(Generic definition) Diffractometer angle of a reflection measured at the centre of the diffraction peak and used to determine _diffrn_orient_matrix.UBIJ.

Aliases

_diffrn_orient_refln_angle_phi

_diffrn_orient_refln.angle_psi

(Generic definition) Diffractometer angle of a reflection measured at the centre of the diffraction peak and used to determine _diffrn_orient_matrix.UBIJ.

Aliases

_diffrn_orient_refln_angle_psi

_diffrn_orient_refln.angle_theta

(Generic definition) Diffractometer angle of a reflection measured at the centre of the diffraction peak and used to determine _diffrn_orient_matrix.UBIJ.

Aliases

_diffrn_orient_refln_angle_theta

_diffrn_orient_refln.hkl•

Miller indices of a reflection used to define the orientation matrix.

_diffrn_orient_refln.index_h•

(Generic definition) The index of a reciprocal space vector.

Aliases

_diffrn_orient_refln_index_h

_diffrn_orient_refln.index_k•

(Generic definition) The index of a reciprocal space vector.

Aliases

_diffrn_orient_refln_index_k

_diffrn_orient_refln.index_l•

(Generic definition) The index of a reciprocal space vector.

Aliases

_diffrn_orient_refln_index_l

DIFFRN_RADIATION

The CATEGORY of data items which specify the wavelength of the radiation used in measuring diffraction intensities. Items may be looped to identify and assign weights to distinct wavelength components from a polychromatic beam.

_diffrn_radiation.collimation

Description of the collimation or focusing applied to the radiation.

Aliases

_diffrn_radiation_collimation

_diffrn_radiation.filter_edge

Absorption edge of the radiation filter used.

Aliases

_diffrn_radiation_filter_edge

_diffrn_radiation.inhomogeneity

Half-width of the incident beam perpendicular to the diffraction plane.

Aliases

_diffrn_radiation_inhomogeneity

_diffrn_radiation.monochromator

Description of the method used to obtain monochromatic radiation. If a monochromator crystal is used the material and the indices of the Bragg reflection are specified.

Aliases

_diffrn_radiation_monochromator

_diffrn_radiation.polarisn_norm

The angle, as viewed from the specimen, between the perpendicular component of the polarisation and the diffraction plane.

Aliases

_diffrn_radiation_polarisn_norm

_diffrn_radiation.polarisn_ratio

Polarisation ratio of the diffraction beam incident on the crystal. It is the ratio of the perpendicularly polarised to the parallel polarised component of the radiation. The perpendicular component forms an angle of _diffrn_radiation.polarisn_norm to the normal to the diffraction plane of the sample (i.e. the plane containing the incident and reflected beams).

Aliases

_diffrn_radiation_polarisn_ratio

_diffrn_radiation.probe

Enumerated code for the nature of radiation used (i.e. name of subatomic particle or region of the electromagnetic spectrum).

Possible values(default in bold):
x-ray
neutron
electron
gamma
Aliases

_diffrn_radiation_probe

_diffrn_radiation.type

Details of the radiation source or energy spectrum.

Aliases

_diffrn_radiation_type

_diffrn_radiation.xray_symbol

IUPAC symbol for the X-ray wavelength for probe radiation.

Possible values(default in bold):
K-L~3~

1 in older Siegbahn notation

K-L~2~

2 in older Siegbahn notation

K-M~3~

1 in older Siegbahn notation

K-L~2,3~

use where K-L3 and K-L2 are not resolved

Aliases

_diffrn_radiation_xray_symbol

DIFFRN_RADIATION_WAVELENGTH

The CATEGORY of data items which specify the wavelength of the radiation used in measuring diffraction intensities. Items may be looped to identify and assign weights to distinct wavelength components from a polychromatic beam.

_diffrn_radiation_wavelength.details

Information about the determination of the radiation diffrn_radiation_wavelength that is not conveyed completely by an enumerated value of _diffrn_radiation_wavelength.determination.

Aliases

_diffrn_radiation_wavelength_details
_diffrn_radiation.wavelength_details

_diffrn_radiation_wavelength.determination

Information about the determination of the radiation wavelength that is not conveyed completely by an enumerated value of _diffrn_radiation_wavelength.determination.

Possible values(default in bold):
fundamental

Fundamental property of matter e.g. MoKα

estimated

Estimated e.g. from monochromator angle or time of flight

refined

Refined using a standard crystal with known cell parameters

Aliases

_diffrn_radiation_wavelength_determination
_diffrn_radiation.wavelength_determination

_diffrn_radiation_wavelength.id•

Code identifying a radiation used in the diffraction measurements. This is linked to _diffrn_refln.wavelength_id and _refln.wavelength_id

Aliases

_diffrn_radiation_wavelength_id
_diffrn_radiation.wavelength_id

_diffrn_radiation_wavelength.value

Wavelength of radiation used in diffraction measurements.

Aliases

_diffrn_radiation_wavelength
_diffrn_radiation_wavelength.wavelength

_diffrn_radiation_wavelength.wt

Relative intensity of a radiation used in the diffraction measurements.

Aliases

_diffrn_radiation_wavelength_wt

DIFFRN_REFLN

The CATEGORY of data items which specify the reflection measurements, prior to data reduction and merging.

_diffrn_refln.angle_chi

(Generic definition) Diffractometer angle at which the intensity is measured. This was calculated from the specified orientation matrix and the original measured cell dimensions before any subsequent transformations.

Aliases

_diffrn_refln_angle_chi

_diffrn_refln.angle_kappa

(Generic definition) Diffractometer angle at which the intensity is measured. This was calculated from the specified orientation matrix and the original measured cell dimensions before any subsequent transformations.

Aliases

_diffrn_refln_angle_kappa

_diffrn_refln.angle_omega

(Generic definition) Diffractometer angle at which the intensity is measured. This was calculated from the specified orientation matrix and the original measured cell dimensions before any subsequent transformations.

Aliases

_diffrn_refln_angle_omega

_diffrn_refln.angle_phi

(Generic definition) Diffractometer angle at which the intensity is measured. This was calculated from the specified orientation matrix and the original measured cell dimensions before any subsequent transformations.

Aliases

_diffrn_refln_angle_phi

_diffrn_refln.angle_psi

(Generic definition) Diffractometer angle at which the intensity is measured. This was calculated from the specified orientation matrix and the original measured cell dimensions before any subsequent transformations.

Aliases

_diffrn_refln_angle_psi

_diffrn_refln.angle_theta

(Generic definition) Diffractometer angle at which the intensity is measured. This was calculated from the specified orientation matrix and the original measured cell dimensions before any subsequent transformations.

Aliases

_diffrn_refln_angle_theta

_diffrn_refln.attenuator_code

Code identifying any attenuator setting for this reflection.

Aliases

_diffrn_refln_attenuator_code

_diffrn_refln.class_code

Code for reflection class, if assigned. e.g. modulated structures

Aliases

_diffrn_refln_class_code

_diffrn_refln.counts_bg_1

(Generic definition) The set of data items which specify the diffractometer counts. Background counts before the peak, background after the peak, net counts after background removed, counts for peak scan or position, and the total counts (background plus peak).

Aliases

_diffrn_refln_counts_bg_1

_diffrn_refln.counts_bg_2

(Generic definition) The set of data items which specify the diffractometer counts. Background counts before the peak, background after the peak, net counts after background removed, counts for peak scan or position, and the total counts (background plus peak).

Aliases

_diffrn_refln_counts_bg_2

_diffrn_refln.counts_net

(Generic definition) The set of data items which specify the diffractometer counts. Background counts before the peak, background after the peak, net counts after background removed, counts for peak scan or position, and the total counts (background plus peak).

Aliases

_diffrn_refln_counts_net

_diffrn_refln.counts_peak

(Generic definition) The set of data items which specify the diffractometer counts. Background counts before the peak, background after the peak, net counts after background removed, counts for peak scan or position, and the total counts (background plus peak).

Aliases

_diffrn_refln_counts_peak

_diffrn_refln.counts_total

(Generic definition) The set of data items which specify the diffractometer counts. Background counts before the peak, background after the peak, net counts after background removed, counts for peak scan or position, and the total counts (background plus peak).

Aliases

_diffrn_refln_counts_total

_diffrn_refln.detect_slit_horiz

Total slit aperture angle in the diffraction plane.

Aliases

_diffrn_refln_detect_slit_horiz

_diffrn_refln.detect_slit_vert

Total slit aperture angle perpendicular to the diffraction plane.

Aliases

_diffrn_refln_detect_slit_vert

_diffrn_refln.elapsed_time

Elapsed time from the start to the end of the intensity measurement.

Aliases

_diffrn_refln_elapsed_time

_diffrn_refln.hkl•

Miller indices of a measured reflection. These need not match the _refln.hkl values if a transformation of the original measured cell has taken place.

_diffrn_refln.index_h•

(Generic definition) The index of a reciprocal space vector.

Aliases

_diffrn_refln_index_h

_diffrn_refln.index_k•

(Generic definition) The index of a reciprocal space vector.

Aliases

_diffrn_refln_index_k

_diffrn_refln.index_l•

(Generic definition) The index of a reciprocal space vector.

Aliases

_diffrn_refln_index_l

_diffrn_refln.intensity_net

Net intensity calculated from the diffraction counts after the attenuator and standard scales have been applied.

Aliases

_diffrn_refln_intensity_net

_diffrn_refln.intensity_net_su

Standard uncertainty of the net intensity calculated from the diffraction counts after the attenuator and standard scales have been applied.

Aliases

_diffrn_refln_intensity_u
_diffrn_refln_intensity_sigma
_diffrn_refln.intensity_sigma
_diffrn_refln.intensity_u

_diffrn_refln.scale_group_code

Code identifying the scale applying to this reflection.

Aliases

_diffrn_refln_scale_group_code

_diffrn_refln.scan_mode

Code identifying the mode of scanning with a diffractometer. See also _diffrn_refln.scan_width and _diffrn_refln.scan_mode_backgd.

Possible values(default in bold):
om

omega scan

ot

omega/2theta scan

q

Q-scans (arbitrary reciprocal directions)

Aliases

_diffrn_refln_scan_mode

_diffrn_refln.scan_mode_backgd

Code identifying mode of scanning to measure the background intensity.

Possible values(default in bold):
st

stationary counter background

mo

moving counter background

Aliases

_diffrn_refln_scan_mode_backgd

_diffrn_refln.scan_rate

Angular rate of scanning a reflection to measure the intensity.

Aliases

_diffrn_refln_scan_rate

_diffrn_refln.scan_time_backgd

Time spent measuring background counts.

Aliases

_diffrn_refln_scan_time_backgd

_diffrn_refln.scan_width

Angular scan width when measuring the peak intensity.

Aliases

_diffrn_refln_scan_width

_diffrn_refln.sin_theta_over_lambda

(sin theta)/lambda value for this reflection.

Aliases

_diffrn_refln_sint/lambda
_diffrn_refln_sint_over_lambda
_diffrn_refln.sint_over_lambda

_diffrn_refln.standard_code

Code identifying reflections measured repeated as standard intensity. Must match a _diffrn_standard_refln.code values OR set to . if it was not used as a intensity standard.

Aliases

_diffrn_refln_standard_code

_diffrn_refln.wavelength

Mean wavelength of radiation used to measure this intensity.

Aliases

_diffrn_refln_wavelength

_diffrn_refln.wavelength_id

Code identifying the wavelength in the diffrn_radiation_wavelength list.

Aliases

_diffrn_refln_wavelength_id

DIFFRN_REFLNS

The CATEGORY of data items which specify the overall reflection measurement information.

_diffrn_reflns.av_R_equivalents

The residual [sum av|del(I)| / sum |av(I)|] for symmetry-equivalent reflections used to calculate the average intensity av(I). The av|del(I)| term is the average absolute difference between av(I) and the individual symmetry-equivalent intensities.

Aliases

_diffrn_reflns_av_R_equivalents

_diffrn_reflns.av_sunetI_over_netI

Recorded [sum |su(netI)| / sum |netI|] for all measured reflections.

Aliases

_diffrn_reflns_av_sigmaI_over_netI
_diffrn_reflns_av_sigmaI/netI
_diffrn_reflns.av_unetI/netI
_diffrn_reflns_av_unetI/netI
_diffrn_reflns.av_sigmaI_over_netI

_diffrn_reflns.Laue_measured_fraction_full

Fraction of Laue_group unique reflections (symmetry-independent in the Laue group) measured out to the resolution given in _diffrn_reflns.resolution_full or _diffrn_reflns.theta_full. The Laue group always contains a centre of symmetry so that the reflection h,k,l is always equivalent to the reflection -h,-k,-l even in space groups without a centre of symmetry. This number should not be less than 0.95, since it represents the fraction of reflections measured in the part of the diffraction pattern that is essentially complete.

Aliases

_diffrn_reflns_Laue_measured_fraction_full

_diffrn_reflns.Laue_measured_fraction_max

Fraction of Laue-group unique reflections (symmetry-independent in the Laue group) measured out to the resolution given in _diffrn_reflns.resolution_max or _diffrn_reflns.theta_max. The Laue group always contains a centre of symmetry so that the reflection h,k,l is always equivalent to the reflection -h,-k,-l even in space groups without a centre of symmetry.

Aliases

_diffrn_reflns_Laue_measured_fraction_max

_diffrn_reflns.limit_h_max

(Generic definition) The index of a reciprocal space vector.

Aliases

_diffrn_reflns_limit_h_max

_diffrn_reflns.limit_h_min

(Generic definition) The index of a reciprocal space vector.

Aliases

_diffrn_reflns_limit_h_min

_diffrn_reflns.limit_k_max

(Generic definition) The index of a reciprocal space vector.

Aliases

_diffrn_reflns_limit_k_max

_diffrn_reflns.limit_k_min

(Generic definition) The index of a reciprocal space vector.

Aliases

_diffrn_reflns_limit_k_min

_diffrn_reflns.limit_l_max

(Generic definition) The index of a reciprocal space vector.

Aliases

_diffrn_reflns_limit_l_max

_diffrn_reflns.limit_l_min

(Generic definition) The index of a reciprocal space vector.

Aliases

_diffrn_reflns_limit_l_min

_diffrn_reflns.limit_max

Maximum Miller indices of measured diffraction reflections.

_diffrn_reflns.limit_min

Minimum Miller indices of meas.ued diffraction reflections.

_diffrn_reflns.number

Total number of measured intensities, excluding reflections that are classed as systematically absent arising from translational symmetry in the crystal unit cell.

Aliases

_diffrn_reflns_number

_diffrn_reflns.point_measured_fraction_full

Fraction of crystal point-group unique reflections (i.e. symmetry-independent in the crystal point group) measured out to the resolution given in _diffrn_reflns.resolution_full or _diffrn_reflns.theta_full. For space groups that do not contain a centre of symmetry the reflections h,k,l and -h,-k,-l are independent. This number should not be less than 0.95, since it represents the fraction of reflections measured in the part of the diffraction pattern that is essentially complete.

Aliases

_diffrn_reflns_point_group_measured_fraction_full

_diffrn_reflns.point_measured_fraction_max

Fraction of crystal point-group unique reflections (i.e. symmetry-independent in the crystal point group) measured out to the resolution given in _diffrn_reflns.resolution_max or _diffrn_reflns.theta_max. For space groups that do not contain a centre of symmetry the reflections h,k,l and -h,-k,-l are independent.

Aliases

_diffrn_reflns_point_group_measured_fraction_max

_diffrn_reflns.reduction_process

How intensities were reduced to structure-factor magnitudes.

Aliases

_diffrn_reflns_reduction_process

_diffrn_reflns.resolution_full

The resolution at which the measured reflection count is close to complete. The fraction of unique reflections measured out to this angle is given by _diffrn.measured_fraction_theta_full.

Aliases

_diffrn_reflns_resolution_full

_diffrn_reflns.resolution_max

Maximum resolution of the measured diffraction pattern. The fraction of unique reflections measured out to this angle is given by _diffrn.measured_fraction_theta_max.

Aliases

_diffrn_reflns_resolution_max

_diffrn_reflns.theta_full

Theta angle at which the count of measured reflections is almost complete. The fraction of unique reflections measured out to this angle is given by _diffrn.measured_fraction_theta_full.

Aliases

_diffrn_reflns_theta_full

_diffrn_reflns.theta_max

Maximum theta angle of the measured reflections.

Aliases

_diffrn_reflns_theta_max

_diffrn_reflns.theta_min

Minimum theta angle of the measured reflections.

Aliases

_diffrn_reflns_theta_min

DIFFRN_REFLNS_CLASS

The CATEGORY of data items which specify different classes of reflections in the raw measured diffraction data.

_diffrn_reflns_class.av_R_eq

Residual [sum av|del(I)|/sum|av(I)|] for symmetry-equivalent reflections used to calculate the average intensity av(I). The av|del(I)| term is the average absolute difference between av(I) and the individual intensities.

Aliases

_diffrn_reflns_class_av_R_eq

_diffrn_reflns_class.av_suI_over_I

Recorded [sum|su(net I)|/sum|net I|] in a reflection class.

Aliases

_diffrn_reflns_class_av_uI_over_I
_diffrn_reflns_class.av_uI/I
_diffrn_reflns_class_av_uI/I
_diffrn_reflns_class.av_sgI/I
_diffrn_reflns_class_av_sgI/I

_diffrn_reflns_class.code•

Code identifying a reflection class.

Aliases

_diffrn_reflns_class_code

_diffrn_reflns_class.d_res_high

Highest resolution in reflection class i.e. smallest d value in class.

Aliases

_diffrn_reflns_class_d_res_high

_diffrn_reflns_class.d_res_low

Lowest resolution in reflection class i.e. largest d value in class.

Aliases

_diffrn_reflns_class_d_res_low

_diffrn_reflns_class.description

Description of a reflection class.

Aliases

_diffrn_reflns_class_description

_diffrn_reflns_class.number

Number of measured intensities for a reflection class, excluding the systematic absences arising from centring translations.

Aliases

_diffrn_reflns_class_number

DIFFRN_REFLNS_TRANSF_MATRIX

The CATEGORY of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl. |11 12 13| (h k l) diffraction |21 22 23| = (h' k' l') |31 32 33|

_diffrn_reflns_transf_matrix.11

(Generic definition) The set of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl.

Aliases

_diffrn_reflns_transf_matrix_11
_diffrn_reflns.transf_matrix[1][1]

_diffrn_reflns_transf_matrix.12

(Generic definition) The set of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl.

Aliases

_diffrn_reflns_transf_matrix_12
_diffrn_reflns.transf_matrix[1][2]

_diffrn_reflns_transf_matrix.13

(Generic definition) The set of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl.

Aliases

_diffrn_reflns_transf_matrix_13
_diffrn_reflns.transf_matrix[1][3]

_diffrn_reflns_transf_matrix.21

(Generic definition) The set of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl.

Aliases

_diffrn_reflns_transf_matrix_21
_diffrn_reflns.transf_matrix[2][1]

_diffrn_reflns_transf_matrix.22

(Generic definition) The set of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl.

Aliases

_diffrn_reflns_transf_matrix_22
_diffrn_reflns.transf_matrix[2][2]

_diffrn_reflns_transf_matrix.23

(Generic definition) The set of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl.

Aliases

_diffrn_reflns_transf_matrix_23
_diffrn_reflns.transf_matrix[2][3]

_diffrn_reflns_transf_matrix.31

(Generic definition) The set of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl.

Aliases

_diffrn_reflns_transf_matrix_31
_diffrn_reflns.transf_matrix[3][1]

_diffrn_reflns_transf_matrix.32

(Generic definition) The set of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl.

Aliases

_diffrn_reflns_transf_matrix_32
_diffrn_reflns.transf_matrix[3][2]

_diffrn_reflns_transf_matrix.33

(Generic definition) The set of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl.

Aliases

_diffrn_reflns_transf_matrix_33
_diffrn_reflns.transf_matrix[3][3]

_diffrn_reflns_transf_matrix.TIJ

Elements of the matrix used to transform the diffraction reflection indices _diffrn_refln.hkl into the _refln.hkl indices. |11 12 13| (h k l) diffraction |21 22 23| = (h' k' l') |31 32 33|

DIFFRN_SCALE_GROUP

The CATEGORY of data items which specify the groups of reflections in the raw measured diffraction data with different relative scales.

_diffrn_scale_group.code•

Code identifying a specific scale group of reflections (e.g. for multi-film or multi-crystal data). The code must match a _diffrn_refln.scale_group_code in the diffrn_refln list.

Aliases

_diffrn_scale_group_code

_diffrn_scale_group.I_net

Scale for a specific measurement group of eflections. Is multiplied with the net intensity to place all intensities on a common scale.

Aliases

_diffrn_scale_group_I_net

DIFFRN_SOURCE

The CATEGORY of data items which specify information about the radiation source.

_diffrn_source.current

Generator current at which the radiation source device was operated.

Aliases

_diffrn_source_current

_diffrn_source.details

General description of the radiation source device.

Aliases

_diffrn_source_details

_diffrn_source.device

Enumerated code for the device providing the source of radiation.

Possible values(default in bold):
tube

sealed X-ray tube

nuclear

nuclear reactor

spallation

spallation source

elect-micro

electron microscope

rot_anode

rotating-anode X-ray tube

synch

synchrotron

Aliases

_diffrn_source
_diffrn_radiation_source
_diffrn_source.source

_diffrn_source.make

Description of the make, model or name of the source device.

Aliases

_diffrn_source_make
_diffrn_source.type
_diffrn_source_type

_diffrn_source.power

Generator power at which the radiation source device was operated.

Aliases

_diffrn_source_power

_diffrn_source.size

Description of the collimated source beam as viewed from the sample.

Aliases

_diffrn_source_size

_diffrn_source.take_off_angle

The complement of the angle in degrees between the normal to the surface of the X-ray tube target and the primary X-ray beam for beams generated by traditional X-ray tubes.

Aliases

_diffrn_source_take-off_angle
_diffrn_source.take-off_angle

_diffrn_source.target

Chemical element symbol for the radiation source target (usually the anode). This can be used also for spallation sources.

Aliases

_diffrn_source_target

_diffrn_source.voltage

Generator voltage at which the radiation source device was operated.

Aliases

_diffrn_source_voltage

DIFFRN_STANDARD

The CATEGORY of data items which specify information about the standard reflections used in the diffraction measurement process.

_diffrn_standard.decay_percent

The percentage decrease in the mean of the intensities for the standard reflections at the start to the finish of the measurement process. This value affords a measure of the overall decay in crystal quality during measurement. Negative values only occur in exceptional instances where the final intensities are greater than the initial ones. If no measurable decay has occurred, the standard uncertainty should be quoted to indicate the maximum possible value the decay might have. A range of 3 standard uncertainties is considered possible. Thus 0.0(1) would indicate a decay of less than 0.3% or an enhancement of less than 0.3%.

Aliases

diffrn_standards_decay%
diffrn_standards.decay%
_diffrn_standards_decay_percent

_diffrn_standard.interval_count

Reflection count between the standard reflection measurements.

Aliases

_diffrn_standards_interval_count
_diffrn_standards.interval_count

_diffrn_standard.interval_time

Time between the standard reflection measurements.

Aliases

_diffrn_standards_interval_time
_diffrn_standards.interval_time

_diffrn_standard.number

Number of unique standard reflections used in measurements.

Aliases

_diffrn_standards_number
_diffrn_standards.number

_diffrn_standard.scale_su_average

The average standard uncertainty of the individual standard scales applied to the intensity data.

Aliases

_diffrn_standards_scale_sigma
_diffrn_standards.scale_sigma
_diffrn_standards.scale_u
_diffrn_standards_scale_u

DIFFRN_STANDARD_REFLN

The CATEGORY of data items which specify the "standard" reflections measured repeatedly to monitor variations in intensity due to source flux, environment conditions or crystal quality.

_diffrn_standard_refln.code

Code identifying a standard reflection used to monitor source intensity variations or crystal degradation or movement during data collection.

Aliases

_diffrn_standard_refln_code
_diffrn_standard_refln.diffrn_id

_diffrn_standard_refln.hkl•

Miller indices of a standard reflection.

_diffrn_standard_refln.index_h•

(Generic definition) The index of a reciprocal space vector.

Aliases

_diffrn_standard_refln_index_h

_diffrn_standard_refln.index_k•

(Generic definition) The index of a reciprocal space vector.

Aliases

_diffrn_standard_refln_index_k

_diffrn_standard_refln.index_l•

(Generic definition) The index of a reciprocal space vector.

Aliases

_diffrn_standard_refln_index_l

REFLN

The CATEGORY of data items used to describe the reflection data used in the refinement of a crystallographic structure model.

_refln.A_calc

The calculated real structure-factor component A =|Fcalc|cos(phase)

Aliases

_refln_A_calc

_refln.A_meas

The measured real structure-factor component A =|Fmeas|cos(phase)

Aliases

_refln_A_meas

_refln.B_calc

The calculated imaginary structure-factor component B =|Fcalc|sin(phase)

Aliases

_refln_B_calc

_refln.B_meas

The measured imaginary structure-factor component B =|Fmeas|sin(phase)

Aliases

_refln_B_meas

_refln.class_code

Code identifying the class to which this reflection has been assigned. This code must match a value of _reflns_class.code. Reflections may be grouped into classes for a variety of purposes. For example, for modulated structures each reflection class may be defined by the number m=sum|mi|, where the mi are the integer coefficients that, in addition to h,k,l, index the corresponding diffraction vector in the basis defined for the reciprocal lattice.

Aliases

_refln_class_code

_refln.d_spacing

The distance in angstroms between lattice planes in the crystal with the indices _refln.hkl for this reflection.

Aliases

_refln_d_spacing

_refln.F_calc

The structure factor amplitude for the reflection calculated from the atom site data.

Aliases

_refln_F_calc

_refln.F_complex

The structure factor vector for the reflection calculated from the atom site data.

Aliases

_refln_F_complex

_refln.F_meas

The structure factor amplitude for the reflection derived from the measured intensities.

Aliases

_refln_F_meas

_refln.F_meas_su

The standard uncertainty of the measured structure factor amplitude.

Aliases

_refln_F_sigma
_refln.F_meas_sigma
_refln_F_meas_su

_refln.F_squared_calc

The structure factor amplitude squared for the reflection calculated from the atom site data.

Aliases

_refln_F_squared_calc

_refln.F_squared_meas

The structure factor amplitude for the reflection derived from the measured intensities.

Aliases

_refln_F_squared_meas

_refln.F_squared_meas_su

The standard uncertainty of the measured structure factor squared.

Aliases

_refln_F_squared_sigma
_refln.F_squared_sigma
_refln_F_squared_meas_su

_refln.fom

The figure of merit m for this reflection.

    int P~alpha~ exp(i*alpha) dalpha
m = --------------------------------
          int P~alpha~ dalpha
P~a~ = the probability that the phase angle a is correct
int is taken over the range alpha = 0 to 2 pi.

_refln.form_factor_table

Atomic scattering factor table for the scattering angle of this diffraction vector and atom types in structure.

_refln.hkl

The Miller indices as a reciprocal space vector.

_refln.include_status

Code indicating how the reflection was included in the refinement and R-factor calculations.

Possible values(default in bold):
o

ob : within _reflns.threshold_expression; within d-res limits

<

lt : without _reflns.threshold_expression; within d-res limits

-

sa : systematically absent reflection due to symmetry

x

du : deemed unreliable measurement — not used

h

hd : above _refine_ls.d_res_high

l

ld : below _refine_ls.d_res_low

Aliases

_refln_include_status
_refln_observed_status
_refln.observed_status
_refln.status

_refln.index_h•

(Generic definition) The index of a reciprocal space vector.

Aliases

_refln_index_h

_refln.index_k•

(Generic definition) The index of a reciprocal space vector.

Aliases

_refln_index_k

_refln.index_l•

(Generic definition) The index of a reciprocal space vector.

Aliases

_refln_index_l

_refln.intensity_calc

The intensity of the reflection calculated from the atom site data.

Aliases

_refln_intensity_calc

_refln.intensity_meas

The intensity of the reflection derived from the diffraction measurements.

Aliases

_refln_intensity_meas

_refln.intensity_meas_su

standard uncertainty of the measured intensity.

Aliases

_refln_intensity_meas_su
_refln.intensity_sigma
_refln_intensity_sigma

_refln.Lp_factor

The Lorentz-polarization factor appropriate for the instrument used to measure the diffraction intensity. This is applied to convert the net intensity into the measured F squared.

Aliases

_refln_Lp_factor

_refln.mean_path_length_tbar

Mean path length through the crystal for this diffraction vector.

Aliases

_refln_mean_path_length_tbar

_refln.phase_calc

The phase of the calculated structure-factor.

Aliases

_refln_phase_calc

_refln.phase_meas

The phase of the measured structure-factor. This may be derived from the atom site data if available or from the phase solution process prior to determination of the structure.

Aliases

_refln_phase_meas

_refln.refinement_status

Status code of reflection in the structure refinement process.

Possible values(default in bold):
incl

included in ls process

excl

excluded from ls process

extn

excluded due to extinction

Aliases

_refln_refinement_status

_refln.scale_group_code

Code identifying the scale (if there is more than one scale) used convert the measured structure factor to a common absolute value.

Aliases

_refln_scale_group_code

_refln.sin_theta_over_lambda

The (sin theta)/lambda value for this reflection.

Aliases

_refln_sint/lambda
_refln_sin_theta_over_lambda
_refln.sint_over_lambda

_refln.symmetry_epsilon

The symmetry reinforcement factor corresponding to the number of times the reflection indices are generated identically from the space-group symmetry operations.

Aliases

_refln_symmetry_epsilon

_refln.symmetry_multiplicity

The number of reflections symmetry-equivalent under the Laue symmetry to the present reflection. In the Laue symmetry, Friedel opposites (h k l and -h -k -l) are equivalent. Tables of symmetry-equivalent reflections are available in International Tables for Crystallography, Volume A (1987), section 10.2.

Aliases

_refln_symmetry_multiplicity

_refln.wavelength

The mean wavelength in angstroms of radiation used to measure this reflection. This is an important parameter for data collected using energy-dispersive detectors or the Laue method.

Aliases

_refln_wavelength

_refln.wavelength_id

Code identifying the wavelength in DIFFRN_RADIATION_WAVELENGTH list.

Aliases

_refln_wavelength_id

REFLNS

The CATEGORY of data items used to specify parameters for the complete set of reflections used in the structure refinement process. Note that these parameters are often similar measures to those defined in the DIFFRN categories, but differ in that the parameters refer to the reduced/transformed reflections which have been used to refine the atom site data in the ATOM_SITE category. The DIFFRN definitions refer to the diffraction measurements and the raw reflection data.

_reflns.apply_dispersion_to_Fcalc

Yes or No flag on whether the anomalous dispersion scattering components will be applied in the F_complex calculation. See _refln.F_complex

Possible values(default in bold):
Yes

Apply dispersion

No

Do not apply dispersion

_reflns.d_resolution_high

Highest resolution for the final REFLN data set. This corresponds to the smallest interpanar d value.

Aliases

_reflns_d_resolution_high

_reflns.d_resolution_low

Lowest resolution for the final REFLN data set. This corresponds to the largest interpanar d value.

Aliases

_reflns_d_resolution_low

_reflns.Friedel_coverage

The proportion of Friedel related reflections present in the number of the independent reflections specified by the item _reflns.number_total.

This proportion is calculated as the ratio:
[N(Crystal class) - N(Laue symmetry)] / N(Laue symmetry)
where, working from the @diffrn_refln_ list,
N(Crystal class) is the number of reflections obtained on
    averaging under the symmetry of the crystal class
N(Laue symmetry) is the number of reflections obtained on
    averaging under the Laue symmetry.
(a) For centrosymmetric structures its value is
    necessarily equal to 0.0 as the crystal class
    is identical to the Laue symmetry.
(b) For whole-sphere data for a crystal in the space
    group P1, _reflns.Friedel_coverage is equal to 1.0,
    as no reflection h k l is equivalent to -h -k -l
    in the crystal class and all Friedel pairs
    {h k l; -h -k -l} have been measured.
(c) For whole-sphere data in space group Pmm2, the value
    will be < 1.0 because although reflections h k l and
    -h -k -l are not equivalent when h k l indices are
    non-zero, they are when l=0.
(d) For a crystal in the group Pmm2 measurements of the
    two inequivalent octants h >= 0, k >=0, l lead to the
    same value as in (c), whereas measurements of the
    two equivalent octants h >= 0, k, l >= 0 will lead to
    a zero value for @reflns_Friedel_coverage.
Aliases

_reflns_Friedel_coverage

_reflns.Friedel_fraction_full

The ratio of Friedel pairs measured to _diffrn_reflns.theta_full to the number theoretically possible (ignoring reflections in centric projections and systematic absences throughout). In contrast to _reflns.Friedel_coverage this can take values in the full range 0 to 1 for any non-centrosymmetric space group, and so one can see at a glance how completely the Friedel pairs have been measured. For centrosymmetric space groups the value would be given as not-applicable .

Aliases

_reflns_Friedel_fraction_full

_reflns.Friedel_fraction_max

The ratio of Friedel pairs measured to _diffrn_reflns.theta_max to the number theoretically possible (ignoring reflections in centric projections and systematic absences throughout). In contrast to _reflns.Friedel_coverage this can take values in the full range 0 to 1 for any non-centrosymmetric space group, and so one can see at a glance how completely the Friedel pairs have been measured. For centrosymmetric space groups the value would be given as not-applicable .

Aliases

_reflns_Friedel_fraction_max

_reflns.limit_h_max

(Generic definition) The index of a reciprocal space vector.

Aliases

_reflns_limit_h_max

_reflns.limit_h_min

(Generic definition) The index of a reciprocal space vector.

Aliases

_reflns_limit_h_min

_reflns.limit_k_max

(Generic definition) The index of a reciprocal space vector.

Aliases

_reflns_limit_k_max

_reflns.limit_k_min

(Generic definition) The index of a reciprocal space vector.

Aliases

_reflns_limit_k_min

_reflns.limit_l_max

(Generic definition) The index of a reciprocal space vector.

Aliases

_reflns_limit_l_max

_reflns.limit_l_min

(Generic definition) The index of a reciprocal space vector.

Aliases

_reflns_limit_l_min

_reflns.limit_max

Maximum Miller indices of refined diffraction reflections.

_reflns.limit_min

Minimum Miller indices of refined diffraction reflections.

_reflns.number_gt

Count of reflections in the REFLN set (not the DIFFRN_REFLN set) which are significantly intense (see _reflns.threshold_expression). It may include Friedel equivalent reflections (i.e. those which are equivalent under the Laue symmetry but inequivalent under the crystal class), depending to the nature of the structure and the procedures used.

Aliases

_reflns_number_gt
_reflns_number_observed
_reflns_number_obs
_reflns.number_obs

_reflns.number_total

Number of reflections in the REFLN set (not the DIFFRN_REFLN set). It may include Friedel equivalent reflections (i.e. those which are equivalent under the Laue symmetry but inequivalent under the crystal class), depending to the nature of the structure and the procedures used.

Aliases

_reflns_number_total
_reflns_number_all
_reflns.number_all

_reflns.special_details

Description of the properties of the REFLN reflection list that is not given in other data items. Should include details about the averaging of symmetry-equivalent reflections including Friedel pairs.

Aliases

_reflns_special_details
_reflns.details

_reflns.threshold_expression

Description of the criterion used to classify a reflection as having a "significant intensity". This criterion is usually expressed in terms of a u(I) or u(F) threshold. "u" is the standard uncertainty.

Aliases

_reflns_threshold_expression
_reflns_observed_criterion
_reflns.observed_criterion

REFLNS_CLASS

The CATEGORY of data items which specify the properties of reflections in specific classes of reflections.

_reflns_class.code•

Code identifying a reflection class.

Aliases

_reflns_class_code

_reflns_class.d_res_high

Highest resolution for the reflections in this class. This corresponds to the smallest interpanar d value.

Aliases

_reflns_class_d_res_high

_reflns_class.d_res_low

Lowest resolution for the reflections in this class. This corresponds to the largest interpanar d value.

Aliases

_reflns_class_d_res_low

_reflns_class.description

Description of a reflection class.

Aliases

_reflns_class_description

_reflns_class.number_gt

Count of reflections in this REFLN class (not the DIFFRN_REFLN set) which are significantly intense (see _reflns.threshold_expression). It may include Friedel equivalent reflections (i.e. those which are equivalent under the Laue symmetry but inequivalent under the crystal class), depending to the nature of the structure and the procedures used.

Aliases

_reflns_class_number_observed
_reflns_class_number_gt

_reflns_class.number_total

Count of reflections in this REFLN class (not the DIFFRN_REFLN set). It may include Friedel equivalent reflections (those which are equivalent under the Laue symmetry but inequivalent under the crystal class), depending to the nature of the structure and the procedures used.

Aliases

_reflns_class_number_total

_reflns_class.R_factor_all

Residual factor for reflections in this class used in refinement.

           sum | F(meas) - F(calc) |
R(F all) = ------------------------
                 sum | F(meas) |
F(meas) = the measured structure-factor amplitudes
F(calc) = the calculated structure-factor amplitudes
and the sum is taken over the specified reflections
Aliases

_reflns_class_R_factor_all

_reflns_class.R_factor_gt

Residual factor for the reflections in this class judged significantly intense (i.e. greater than required by the _reflns.threshold_expression) and included in the refinement.

           sum | F(meas_gt) - F(calc) |
R(F gt) = --------------------------------
                 sum | F(meas_gt) |
F(meas) = the measured structure-factor amplitudes
F(calc) = the calculated structure-factor amplitudes
and the sum is taken over the specified reflections
Aliases

_reflns_class_R_factor_gt
_reflns_class_R_factor_observed

_reflns_class.R_Fsqd_factor

Residual factor R(F2) for reflections in this class judged significantly intense (i.e. greater than required by the _reflns.threshold_expression) and included in the refinement.

              sum | F(meas_gt)^2^ - F(calc)^2^ |
R(Fsqd gt) = ------------------------------------
                      sum F(meas_gt)^2^
F(meas_gt)^2^ = square of the 'observed' structure-factor
F(calc   )^2^ = square of the calculated structure-factor
and the sum is taken over the specified reflections
Aliases

_reflns_class_R_Fsqd_factor

_reflns_class.R_I_factor

Residual factor R(I) for reflections in this class judged significantly intense (i.e. greater than required by the _reflns.threshold_expression) and included in the refinement.

           sum | I(meas_gt) - I(calc) |
R(I gt) =  ----------------------------
                  sum | I(meas_gt) |
I(meas_gt) = the net 'observed' intensity
I(calc   ) = the net calculated intensity
and the sum is taken over the specified reflections
Aliases

_reflns_class_R_I_factor

_reflns_class.wR_factor_all

For each reflection class, the weighted residual factors for all reflections included in the refinement. The reflections also satisfy the resolution limits established by _reflns_class.d_res_high and _reflns_class.d_res_low.

     ( sum w [ Y(meas) - Y(calc) ]^2^  )^1/2^
wR = ( ------------------------------- )
     (         sum w Y(meas)^2^        )
Y(meas) = the measured amplitudes specified by
          _refine_ls.structure_factor_coef
Y(calc) = the calculated amplitudes specified by
          _refine_ls.structure_factor_coef
w       = the least-squares weights
and the sum is taken over the reflections of this class.
Aliases

_reflns_class_wR_factor_all

REFLNS_SCALE

The CATEGORY of data items which specify the scales needed to place measured structure factor coefficients on the same absolute scale.

_reflns_scale.group_code•

Code identifying a reflection scale group. These names need not correspond to _diffrn_scale_group.code names.

Aliases

_reflns_scale_group_code

_reflns_scale.meas_F

Structure factor scale for this scale group.

Aliases

_reflns_scale_meas_F

_reflns_scale.meas_F_squared

Structure factor squared scale for this scale group.

Aliases

_reflns_scale_meas_F_squared

_reflns_scale.meas_intensity

Net intensity scale for this scale group.

Aliases

_reflns_scale_meas_intensity

REFLNS_SHELL

The CATEGORY of data items which specify the information about reflections divided into shells bounded by d resolution limits.

_reflns_shell.d_res_high•

Highest resolution for the reflections in this shell. This corresponds to the smallest interpanar d value.

Aliases

_reflns_shell_d_res_high

_reflns_shell.d_res_limits•

Resolution for the reflections in this shell stored as the list of lowest and highest values. This is the category key.

_reflns_shell.d_res_low•

Lowest resolution for the reflections in this shell. This corresponds to the largest interpanar d value.

Aliases

_reflns_shell_d_res_low

_reflns_shell.meanI_over_suI_all

Ratio of the mean intensity in a shell to the mean standard uncertainty of the intensities in the shell.

Aliases

_reflns_shell_meanI_over_uI_all
_reflns_shell_meanI_over_sigI_all
_reflns_shell.meanI_over_sigI_all
_reflns_shell.meanI_over_uI_all

_reflns_shell.meanI_over_suI_gt

Ratio of the mean intensity of significantly intense reflections (see _reflns.threshold_expression) in this shell to the mean standard uncertainty of the intensities in the shell.

Aliases

_reflns_shell_meanI_over_sigI_obs
_reflns_shell.meanI_over_sigI_obs
_reflns_shell.meanI_over_sigI_gt
_reflns_shell_meanI_over_sigI_gt
_reflns_shell.meanI_over_uI_gt
_reflns_shell_meanI_over_uI_gt

_reflns_shell.number_measured_all

Total count of reflections measured for this resolution shell.

Aliases

_reflns_shell_number_measured_all

_reflns_shell.number_measured_gt

Number of reflections measured for this resolution shell which are significantly intense (see _reflns.threshold_expression).

Aliases

_reflns_shell_number_measured_obs
_reflns_shell.number_measured_obs
_reflns_shell_number_measured_gt

_reflns_shell.number_possible

Count of symmetry-unique reflections possible in this reflection shell.

Aliases

_reflns_shell_number_possible
_reflns_shell.number_possible_all

_reflns_shell.number_unique_all

Count of symmetry-unique reflections present in this reflection shell.

Aliases

_reflns_shell_number_unique_all

_reflns_shell.number_unique_gt

Number of symmetry-unique reflections present in this reflection shell which are significantly intense (see _reflns.threshold_expression).

Aliases

_reflns_shell_number_unique_gt
_reflns_shell_number_unique_obs
_reflns_shell.number_unique_obs

_reflns_shell.percent_possible_all

Percentage of reflections present in this shell over that possible.

Aliases

_reflns_shell_percent_possible_all

_reflns_shell.percent_possible_gt

Percentage of reflections present in this shell which are significantly intense (see _reflns.threshold_expression), over that possible.

Aliases

_reflns_shell_percent_possible_gt
_reflns_shell_percent_possible_obs
_reflns_shell.percent_possible_obs

_reflns_shell.Rmerge_F_all

Rmerge(F) for all reflections in a given shell.

            sum~i~ ( sum~j~ | F~j~ - <F> | )
Rmerge(F) = --------------------------------
                sum~i~ ( sum~j~ <F> )
F~j~  = the amplitude of the jth observation of reflection i
<F> = the mean of the amplitudes of all observations of
       reflection i
sum~i~ is taken over all reflections
sum~j~ is taken over all observations of each reflection.
Aliases

_reflns_shell_Rmerge_F_all

_reflns_shell.Rmerge_F_gt

Rmerge(F) for reflections in a shell which are significantly intense (see _reflns.threshold_expression). The residual merge expression is shown in the _reflns_shell.Rmerge_F_all definition.

Aliases

_reflns_shell_Rmerge_F_obs
_reflns_shell.Rmerge_F_obs
_reflns_shell_Rmerge_F_gt

_reflns_shell.Rmerge_I_all

Rmerge(I) for all reflections in a given shell.

            sum~i~ ( sum~j~ | I~j~ - <I> | )
Rmerge(I) = --------------------------------
                sum~i~ ( sum~j~ <I> )
I~j~  = the intensity of the jth observation of reflection i
<I> = the mean of the intensities of all observations of
       reflection i
sum~i~ is taken over all reflections
sum~j~ is taken over all observations of each reflection.
Aliases

_reflns_shell_Rmerge_I_all

_reflns_shell.Rmerge_I_gt

Rmerge(I) for reflections in a shell which are significantly intense (see _reflns.threshold_expression). The residual merge expression is shown in the _reflns_shell.Rmerge_I_all definition.

Aliases

_reflns_shell_Rmerge_I_obs
_reflns_shell.Rmerge_I_obs
_reflns_shell_Rmerge_I_gt

EXPTL

The CATEGORY of data items used to specify the experimental work prior to diffraction measurements. These include crystallization crystal measurements and absorption-correction techniques used..

_exptl.crystals_number

Total number of crystals used in the measurement of intensities.

Aliases

_exptl_crystals_number

_exptl.method

The method used in the experiment.

_exptl.method_details

A description of special aspects of the experimental method.

_exptl.special_details

Details of the experiment prior to intensity measurement. See also _exptl_crystal.preparation

Aliases

_exptl_special_details
_exptl.details

_exptl.transmission_factor_max

The calculated maximum value of the transmission factor for the specimen. Its value does not include the effects of absorption in the specimen mount. The presence of this item does not imply that the structure factors have been corrected for absorption. For the applied correction see _exptl_absorpt.correction_T_max.

Aliases

_exptl_transmission_factor_max

_exptl.transmission_factor_min

The calculated minimum value of the transmission factor for the specimen. Its value does not include the effects of absorption in the specimen mount. The presence of this item does not imply that the structure factors have been corrected for absorption. For the applied correction see _exptl_absorpt.correction_T_max.

Aliases

_exptl_transmission_factor_min

CELL

The CATEGORY of data items used to describe the parameters of the crystal unit cell and their measurement.

_cell.angle_alpha

(Generic definition) The angle between the bounding cell axes.

Aliases

_cell_angle_alpha

_cell.angle_alpha_su

(Generic definition) Standard uncertainty of the angle between the bounding cell axes.

Aliases

_cell_angle_alpha_su
_cell.angle_alpha_esd

_cell.angle_beta

(Generic definition) The angle between the bounding cell axes.

Aliases

_cell_angle_beta

_cell.angle_beta_su

(Generic definition) Standard uncertainty of the angle between the bounding cell axes.

Aliases

_cell_angle.beta_su
_cell_angle_beta_su
_cell.angle_beta_esd

_cell.angle_gamma

(Generic definition) The angle between the bounding cell axes.

Aliases

_cell_angle_gamma

_cell.angle_gamma_su

(Generic definition) Standard uncertainty of the angle between the bounding cell axes.

Aliases

_cell_angle.gamma_su
_cell_angle_gamma_su
_cell.angle_gamma_esd

_cell.atomic_mass

Atomic mass of the contents of the unit cell. This calculated from the atom sites present in the ATOM_TYPE list, rather than the ATOM_SITE lists of atoms in the refined model.

_cell.convert_Uij_to_betaij

The reciprocal space matrix for converting the U(ij) matrix of atomic displacement parameters to a dimensionless beta(IJ) matrix. The adp factor in a structure factor expression:

t = exp -2pi**2 ( U11    h h a* a* + ...... 2 U23    k l b* c* )
t = exp - 0.25  ( B11    h h a* a* + ...... 2 B23    k l b* c* )
  = exp -       ( beta11 h h + ............ 2 beta23 k l )
The conversion of the U or B matrices to the beta matrix
beta =   C U C   =    C B C /8pi**2
where C is conversion matrix defined here.

_cell.convert_Uiso_to_Uij

The reciprocal space matrix for converting the isotropic Uiso atomic displacement parameter to the anisotropic matrix Uij.

                 | 1            cos(gamma*)   cos(beta*)  |
U[i,j]  = Uiso * | cos(gamma*)  1             cos(alpha*) |
                 | cos(beta*)   cos(alpha*)   1           |

_cell.formula_units_Z

The number of the formula units in the unit cell as specified by _chemical_formula.structural, _chemical_formula.moiety or _chemical_formula.sum.

Aliases

_cell_formula_units_Z

_cell.length_a

(Generic definition) The length of each cell axis.

Aliases

_cell_length_a

_cell.length_a_su

(Generic definition) Standard uncertainty of the length of each cell axis.

Aliases

_cell_length_a_su
_cell.length_a_esd

_cell.length_b

(Generic definition) The length of each cell axis.

Aliases

_cell_length_b

_cell.length_b_su

(Generic definition) Standard uncertainty of the length of each cell axis.

Aliases

_cell_length_b_su
_cell.length_b_esd

_cell.length_c

(Generic definition) The length of each cell axis.

Aliases

_cell_length_c

_cell.length_c_su

(Generic definition) Standard uncertainty of the length of each cell axis.

Aliases

_cell_length_c_su
_cell.length_c_esd

_cell.metric_tensor

The direct space (covariant) metric tensor used to transform vectors and coordinates from real (direct) to reciprocal space.

_cell.orthogonal_matrix

Orthogonal matrix of the crystal unit cell. Definition uses Rollet’s axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.

_cell.reciprocal_angle_alpha

Reciprocal of the angle between _cell.length_b and _cell.length_c. Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc.

Aliases

_cell_reciprocal_angle_alpha

_cell.reciprocal_angle_alpha_su

Standard Uncertainty of the Reciprocal of the angle between _cell.length_b and _cell.length_c.

Aliases

_cell_reciprocal_angle_alpha_su
_cell.reciprocal_angle_alpha_esd

_cell.reciprocal_angle_beta

Reciprocal of the angle between _cell.length_a and _cell.length_c. Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc.

Aliases

_cell_reciprocal_angle_beta

_cell.reciprocal_angle_beta_su

Standard Uncertainty of the Reciprocal of the angle between _cell.length_a and _cell.length_c.

Aliases

_cell_reciprocal_angle_beta_su
_cell.reciprocal_angle_beta_esd

_cell.reciprocal_angle_gamma

Reciprocal of the angle between _cell.length_a and _cell.length_b. Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc.

Aliases

_cell_reciprocal_angle_gamma

_cell.reciprocal_angle_gamma_su

Standard Uncertainty of the Reciprocal of the angle between _cell.length_a and _cell.length_b.

Aliases

_cell_reciprocal_angle_gamma_su
_cell.reciprocal_angle_gamma_esd

_cell.reciprocal_length_a

Reciprocal of the _cell.length_a.

Aliases

_cell_reciprocal_length_a

_cell.reciprocal_length_a_su

Standard Uncertainty of the reciprocal of the _cell.length_a.

Aliases

_cell_reciprocal_length_a_su
_cell.reciprocal_length_a_esd

_cell.reciprocal_length_b

Reciprocal of the _cell.length_b.

Aliases

_cell_reciprocal_length_b

_cell.reciprocal_length_b_su

Standard Uncertainty of the reciprocal of the _cell.length_b.

Aliases

_cell_reciprocal_length_b_su
_cell.reciprocal_length_b_esd

_cell.reciprocal_length_c

Reciprocal of the _cell.length_c.

Aliases

_cell_reciprocal_length_c

_cell.reciprocal_length_c_su

Standard Uncertainty of the reciprocal of the _cell.length_c.

Aliases

_cell_reciprocal_length_c_su
_cell.reciprocal_length_c_esd

_cell.reciprocal_metric_tensor

The reciprocal (contravariant) metric tensor used to transform vectors and coordinates from reciprocal space to real (direct) space.

_cell.reciprocal_orthogonal_matrix

Orthogonal matrix of the reciprocal space. The matrix may be used to transform the non-orthogonal vector h = (h,k,l) into the orthogonal indices p = (p,q,r)

M h = p

_cell.reciprocal_vector_a

Reciprocal of the _cell.vector_a.

_cell.reciprocal_vector_b

Reciprocal of the _cell.vector_b.

_cell.reciprocal_vector_c

Reciprocal of the _cell.vector_c.

_cell.special_details

Description of special aspects of the cell choice, noting possible alternative settings.

Aliases

_cell_special_details
_cell.details

_cell.vector_a

The cell vector along the x axis.

_cell.vector_b

The cell vector along the y axis.

_cell.vector_c

The cell vector along the z axis.

_cell.volume

Volume of the crystal unit cell.

Aliases

_cell_volume

_cell.volume_su

Standard uncertainty of the volume of the crystal unit cell.

Aliases

_cell_volume_su
_cell.volume_esd

CELL_MEASUREMENT

The CATEGORY of data items used to describe the angles between the axes in the crystal unit cell.

_cell_measurement.pressure

The pressure at which the unit-cell parameters were measured (not the pressure used to synthesize the sample).

Aliases

_cell_measurement_pressure

_cell_measurement.pressure_su

The standard uncertainty value that the temperature of the pressure at which the unit-cell parameters were measured

Aliases

_cell_measurement_pressure_su
_cell_measurement.pressure_esd

_cell_measurement.radiation

Description of the radiation used to measure the unit-cell data.

Aliases

_cell_measurement_radiation

_cell_measurement.reflns_used

Total number of reflections used to determine the unit cell. The reflections may be specified as cell_measurement_refln items.

Aliases

_cell_measurement_reflns_used

_cell_measurement.temperature

The temperature at which the unit-cell parameters were measured (not the temperature of synthesis).

Aliases

_cell_measurement_temperature
_cell_measurement_temp
_cell_measurement.temp

_cell_measurement.temperature_su

The standard uncertainty value that the temperature of the unit-cell parameters were measured

Aliases

_cell_measurement_temp_su
_cell_measurement.temp_esd

_cell_measurement.theta_max

Maximum theta scattering angle of reflections used to measure the crystal unit cell.

Aliases

_cell_measurement_theta_max

_cell_measurement.theta_min

Minimum theta scattering angle of reflections used to measure the crystal unit cell.

Aliases

_cell_measurement_theta_min

_cell_measurement.wavelength

Wavelength of the radiation used to measure the unit cell. If this is not specified, the wavelength is assumed to be the same as that given in _diffrn_radiation_wavelength.value

Aliases

_cell_measurement_wavelength

CELL_MEASUREMENT_REFLN

The CATEGORY of data items used to describe the reflection data used in the measurement of the crystal unit cell.

_cell_measurement_refln.hkl•

Miller indices of a reflection used to measure the unit cell.

_cell_measurement_refln.index_h•

(Generic definition) The index of a reciprocal space vector.

Aliases

_cell_measurement_refln_index_h

_cell_measurement_refln.index_k•

(Generic definition) The index of a reciprocal space vector.

Aliases

_cell_measurement_refln_index_k

_cell_measurement_refln.index_l•

(Generic definition) The index of a reciprocal space vector.

Aliases

_cell_measurement_refln_index_l

_cell_measurement_refln.theta

Theta angle of reflection used to measure the crystal unit cell.

Aliases

_cell_measurement_refln_theta

CHEMICAL

The CATEGORY of data items which describe the composition and chemical properties of the compound under study. The formula data items must be consistent with the density, unit-cell and Z values.

_chemical.absolute_configuration

Necessary conditions for this assignment are given by Flack, H. D. & Bernardinelli, G. (1999). Acta Cryst. A55, 908-915. (http://www.iucr.org/paper?sh0129) Flack, H. D. & Bernardinelli, G. (2000). J. Appl. Cryst. 33, 1143-1148. (http://www.iucr.org/paper?ks0021)

Possible values(default in bold):
rm

reference molecule Absolute configuration established by the structure determination of a compound containing a chiral reference molecule of known absolute configuration.

ad

anomalous dispersion Absolute configuration established by a-d effects in diffraction measurements on the crystal.

rmad

rm + ad Absolute configuration established by the structure determination of a compound containing a chiral reference molecule of known absolute configuration and confirmed by a-d effects in diffraction measurements on the crystal.

syn

synthetic Absolute configuration has not been established by anomalous-dispersion effects in diffraction measurements on the crystal. The enantiomer has been assigned by reference to an unchanging chiral centre in the synthetic procedure.

unk

unknown No firm chemical or a-d evidence for an assignment is available. An arbitrary choice of enantiomer has been made.

.

inapplicable

Aliases

_chemical_absolute_configuration

_chemical.compound_source

Description of the source of the compound under study, or of the parent molecule if a simple derivative is studied. This includes the place of discovery for minerals or the actual source of a natural product.

Aliases

_chemical_compound_source

_chemical.enantioexcess_bulk

The enantioexcess of the bulk material from which the crystals were grown. A value of 0.0 indicates the racemate. A value of 1.0 indicates that the compound is enantiomerically pure. Enantioexcess is defined in the IUPAC Recommendations (Moss et al., 1996). The composition of the crystal and bulk must be the same. Ref: Moss G. P. et al. (1996). Basic Terminology of Stereochemistry. Pure Appl. Chem., 68, 2193-2222. http://www.chem.qmul.ac.uk/iupac/stereo/index.html

Aliases

_chemical_enantioexcess_bulk

_chemical.enantioexcess_bulk_technique

Technique used to determine the enantioexcess of the bulk compound.

Possible values(default in bold):
OA

Enantioexcess determined by measurement of the specific rotation of the optical activity of the bulk compound in solution.

CD

Enantioexcess determined by measurement of the visible/near UV circular dichroism spectrum of the bulk compound in solution.

EC

Enantioexcess determined by enantioselective chromatography of the bulk compound in solution.

other

Enantioexcess determined by a technique not in this list.

Aliases

_chemical_enantioexcess_bulk_technique

_chemical.enantioexcess_crystal

The enantioexcess of the crystal used for the diffraction study. A value of 0.0 indicates the racemate. A value of 1.0 indicates that the crystal is enantiomerically pure. Enantioexcess is defined in the IUPAC Recommendations (Moss et al., 1996). Ref: Moss G. P. et al. (1996). Basic Terminology of Stereochemistry. Pure Appl. Chem., 68, 2193-2222. http://www.chem.qmul.ac.uk/iupac/stereo/index.html

Aliases

_chemical_enantioexcess_crystal

_chemical.enantioexcess_crystal_technique

Technique used to determine the enantioexcess of the crystal.

Possible values(default in bold):
CD

Enantioexcess determined by measurement of the visible/near UV circular dichroism spectrum of the crystal taken into solution.

EC

Enantioexcess determined by enantioselective chromatography of the crystal taken into solution.

other

Enantioexcess determined by a technique not in this list.

Aliases

_chemical_enantioexcess_crystal_technique

_chemical.identifier_inchi

The IUPAC International Chemical Identifier (InChI) is a textual identifier for chemical substances, designed to provide a standard and human-readable way to encode molecular information and to facilitate the search for such information in databases and on the web. Ref: McNaught, A. (2006). Chem. Int. (IUPAC), 28 (6), 12-14. http://www.iupac.org/inchi/

Aliases

_chemical_identifier_inchi

_chemical.identifier_inchi_key

The InChIKey is a compact hashed version of the full InChI (IUPAC International Chemical Identifier), designed to allow for easy web searches of chemical compounds. See http://www.iupac.org/inchi/

Aliases

_chemical_identifier_inchi_key

_chemical.identifier_inchi_version

Version number of the InChI standard to which the associated chemical identifier string applies.

Aliases

_chemical_identifier_inchi_version

_chemical.melting_point

The temperature at which a crystalline solid changes to a liquid.

Aliases

_chemical_melting_point

_chemical.melting_point_gt

A temperature above which the melting point lies. _chemical.melting_point should be used in preference where possible.

Aliases

_chemical_melting_point_gt

_chemical.melting_point_lt

A temperature below which the melting point lies. _chemical.melting_point should be used in preference where possible.

Aliases

_chemical_melting_point_lt

_chemical.name_common

Trivial name by which the compound is commonly known.

Aliases

_chemical_name_common

_chemical.name_mineral

Mineral name accepted by the International Mineralogical Association. Use only for natural minerals.

Aliases

_chemical_name_mineral

_chemical.name_structure_type

Commonly used structure-type name. Usually only applied to minerals or inorganic compounds.

Aliases

_chemical_name_structure_type

_chemical.name_systematic

IUPAC or Chemical Abstracts full name of compound.

Aliases

_chemical_name_systematic

_chemical.optical_rotation

The optical rotation in solution of the compound is specified in the following format:

'[&#945;]^TEMP^~WAVE~ = SORT (c = CONC, SOLV)'
where: TEMP is the temperature of the measurement in degrees Celsius,
       WAVE is an indication of the wavelength of the light
            used for the measurement,
       CONC is the concentration of the solution given as the
            mass of the substance in g in 100 ml of solution,
       SORT is the signed value (preceded by a + or a - sign)
            of 100.&#945;/(l.c), where &#945; is the signed optical
            rotation in degrees measured in a cell of length l in
            dm and c is the value of CONC in g, and
       SOLV is the chemical formula of the solvent.
Aliases

_chemical_optical_rotation

_chemical.properties_biological

A description of the biological properties of the material.

Aliases

_chemical_properties_biological

_chemical.properties_physical

A description of the physical properties of the material.

Aliases

_chemical_properties_physical

_chemical.temperature_decomposition

The temperature at which a crystalline solid decomposes.

Aliases

_chemical_temperature_decomposition

_chemical.temperature_decomposition_gt

The temperature above which a crystalline solid decomposes. _chemical.temperature_decomposition should be used in preference.

Aliases

_chemical_temperature_decomposition_gt

_chemical.temperature_decomposition_lt

The temperature below which a crystalline solid decomposes. _chemical.temperature_decomposition should be used in preference.

Aliases

_chemical_temperature_decomposition_lt

_chemical.temperature_decomposition_su

Standard Uncertainty of the temperature at which a crystalline solid decomposes.

Aliases

_chemical_temperature_decomposition_su
_chemical.temperature_decomposition_esd

_chemical.temperature_sublimation

The temperature at which a crystalline solid sublimates.

Aliases

_chemical_temperature_sublimation

_chemical.temperature_sublimation_gt

The temperature above which a crystalline solid sublimates. _chemical.temperature_sublimation should be used in preference.

Aliases

_chemical_temperature_sublimation_gt

_chemical.temperature_sublimation_lt

The temperature below which a crystalline solid sublimates. _chemical.temperature_sublimation should be used in preference.

Aliases

_chemical_temperature_sublimation_lt

_chemical.temperature_sublimation_su

Standard Uncertainty of the temperature at which a crystalline solid sublimates.

Aliases

_chemical_temperature_sublimation_su
_chemical.temperature_sublimation_esd

CHEMICAL_CONN_ATOM

The CATEGORY of data items which describe the 2D chemical structure of the molecular species. They allow a 2D chemical diagram to be reconstructed for use in a publication or in a database search for structural and substructural relationships. In particular, the chemical_conn_atom data items provide information about the chemical properties of the atoms in the structure. In cases where crystallographic and molecular symmetry elements coincide they must also contain symmetry-generated atoms, so as to describe a complete chemical entity.

_chemical_conn_atom.charge

The net integer charge assigned to this atom. This is the formal charge assignment normally found in chemical diagrams.

Aliases

_chemical_conn_atom_charge

_chemical_conn_atom.display_x

Cartesian coordinate (x) of the atom site in a chemical diagram. The coordinate origin is at the lower left corner, the x axis is horizontal.

Aliases

_chemical_conn_atom_display_x

_chemical_conn_atom.display_y

Cartesian coordinate (y) of the atom site in a chemical diagram. The coordinate origin is at the lower left corner, the y axis is vertical.

Aliases

_chemical_conn_atom_display_y

_chemical_conn_atom.NCA

Total number of connected atoms excluding terminal hydrogen atoms.

Aliases

_chemical_conn_atom_NCA

_chemical_conn_atom.NH

Total number of hydrogen atoms attached to this atom, regardless of whether they are included in the refinement or the atom_site list. This number will be the same as _atom_site.attached_hydrogens only if none of the hydrogen atoms appear in the atom_site list.

Aliases

_chemical_conn_atom_NH

_chemical_conn_atom.number•

The chemical sequence number to be associated with this atom.

Aliases

_chemical_conn_atom_number

_chemical_conn_atom.type_symbol

A code identifying the atom type.

Aliases

_chemical_conn_atom_type_symbol

CHEMICAL_CONN_BOND

The CATEGORY of data items which specify the connections between the atoms sites in the chemical_conn_atom list and the nature of the chemical bond between these atoms. These are details about the two-dimensional (2D) chemical structure of the molecular species. They allow a 2D chemical diagram to be reconstructed for use in a publication or in a database search for structural and substructural relationships.

_chemical_conn_bond.atom_1•

Index id of first atom in a bond connecting two atom sites.

Aliases

_chemical_conn_bond_atom_1
_chem_comp_bond.atom_id_1

_chemical_conn_bond.atom_2•

Index id of second atom in a bond connecting two atom sites.

Aliases

_chemical_conn_bond_atom_2
_chem_comp_bond.atom_id_2

_chemical_conn_bond.distance

The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a distance.

Aliases

_chem_comp_bond.value_dist

_chemical_conn_bond.distance_su

The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a distance.

Aliases

_chem_comp_bond.value_dist_esd

_chemical_conn_bond.type

Code for the chemical bond type.

Possible values(default in bold):
sing

single bond

doub

double bond

trip

triple bond

quad

quadruple bond

arom

aromatic bond

poly

polymeric bond

delo

delocalized double bond

pi

pi bond

Aliases

_chemical_conn_bond_type
_chem_comp_bond.value_order

CHEMICAL_FORMULA

The CATEGORY of data items which specify the composition and chemical properties of the compound. The formula data items must agree with those that specify the density, unit-cell and Z values.

The following rules apply to the construction of the data items
_chemical_formula.analytical, *.structural and *.sum. For the
data item *.moiety the formula construction is broken up into
residues or moieties, i.e. groups of atoms that form a molecular
unit or molecular ion. The  rules given below apply within each
moiety but different requirements apply to the way that moieties
are connected (see _chemical_formula.moiety).
  1. Only recognized element symbols may be used.

  2. Each element symbol is followed by a count number. A count of 1 may be omitted.

  3. A space or parenthesis must separate each cluster of (element symbol + count).

  4. Where a group of elements is enclosed in parentheses, the multiplier for the group must follow the closing parentheses. That is, all element and group multipliers are assumed to be printed as subscripted numbers. [An exception to this rule exists for *.moiety formulae where pre- and post-multipliers are permitted for molecular units].

  5. Unless the elements are ordered in a manner that corresponds to their chemical structure, as in _chemical_formula.structural, the order of the elements within any group or moiety depends on whether or not carbon is present. If carbon is present, the order should be: C, then H, then the other elements in alphabetical order of their symbol. If carbon is not present, the elements are listed purely in alphabetic order of their symbol. This is the Hill system used by Chemical Abstracts. This ordering is used in _chemical_formula.moiety and _chemical_formula.sum.

    _chemical_formula.iupac      '[Mo (C O)4 (C18 H33 P)2]'
    _chemical_formula.moiety     'C40 H66 Mo O4 P2'
    _chemical_formula.structural '((C O)4 (P (C6 H11)3)2)Mo'
    _chemical_formula.sum         'C40 H66 Mo O4 P2'
    _chemical_formula.weight      768.81

_chemical_formula.analytical

Formula determined by standard chemical analysis including trace elements. Parentheses are used only for standard uncertainties (su’s).

Aliases

_chemical_formula_analytical

_chemical_formula.iupac

Formula expressed in conformance with IUPAC rules for inorganic and metal-organic compounds where these conflict with the rules for any other chemical_formula entries. Typically used for formatting a formula in accordance with journal rules. This should appear in the data block in addition to the most appropriate of the other chemical_formula data names. Ref: IUPAC (1990). Nomenclature of Inorganic Chemistry. Oxford: Blackwell Scientific Publications.

Aliases

_chemical_formula_iupac

_chemical_formula.moiety

Formula with each discrete bonded residue or ion shown as a separate moiety. See above CHEMICAL_FORMULA for rules for writing chemical formulae. In addition to the general formulae requirements, the following rules apply: 1. Moieties are separated by commas ,. 2. The order of elements within a moiety follows general rule 5 in CHEMICAL_FORMULA. 3. Parentheses are not used within moieties but may surround a moiety. Parentheses may not be nested. 4. Charges should be placed at the end of the moiety. The Singlege + or - may be preceded by a numerical multiplier and should be separated from the last (element symbol
count) by a space. Pre- or post-multipliers may be used for individual moieties.

Aliases

_chemical_formula_moiety

_chemical_formula.structural

This formula should correspond to the structure as reported, i.e. trace elements not included in atom type and atom site lists should not be included. See category description for the rules for writing chemical formulae for inorganics, organometallics, metal complexes etc., in which bonded groups are preserved as discrete entities within parentheses, with post-multipliers as required. The order of the elements should give as much information as possible about the chemical structure. Parentheses may be used and nested as required. This formula should correspond to the structure as actually reported, i.e. trace elements not included in atom-type and atom-site lists should not be included (see also _chemical_formula.analytical).

Aliases

_chemical_formula_structural

_chemical_formula.sum

Chemical formulae in which all discrete bonded residues and ions are summed over the constituent elements, following the ordering given in rule 5 of the CATEGORY description. Parentheses normally not used.

Aliases

_chemical_formula_sum

_chemical_formula.weight

Mass corresponding to the formulae _chemical_formula.structural, *_iupac, *_moiety or *_sum and, together with the Z value and cell parameters yield the density given as _exptl_crystal.density_diffrn.

Aliases

_chemical_formula_weight

_chemical_formula.weight_meas

Formula mass measured by a non-diffraction experiment.

Aliases

_chemical_formula_weight_meas

EXPTL_ABSORPT

The CATEGORY of data items used to specify the experimental details of the absorption measurements and corrections to the diffraction data.

_exptl_absorpt.coefficient_mu

Absorption coefficient mu calculated from the atomic content of the cell, the density and the radiation wavelength.

Aliases

_exptl_absorpt_coefficient_mu
_exptl.absorpt_coefficient_mu

_exptl_absorpt.correction_T_max

Maximum transmission factor for the crystal and radiation applied to the measured intensities, it includes the correction for absorption by the specimen mount and diffractometer as well as by the specimen itself. These values give the transmission (T) factor by which measured intensities have been REDUCED due to absorption. Sometimes referred to as absorption correction A or 1/A* (see "Crystal Structure Analysis for Chemists and Biologists" by J.P. Glusker et al., Wiley)

Aliases

_exptl_absorpt_correction_T_max
_exptl.absorpt_correction_T_max

_exptl_absorpt.correction_T_min

Maximum transmission factor for the crystal and radiation applied to the measured intensities, it includes the correction for absorption by the specimen mount and diffractometer as well as by the specimen itself. These values give the transmission (T) factor by which measured intensities have been REDUCED due to absorption. Sometimes referred to as absorption correction A ori 1/A* (see "Crystal Structure Analysis for Chemists and Biologists" by J.P. Glusker et al., Wiley)

Aliases

_exptl_absorpt_correction_T_min
_exptl.absorpt_correction_T_min

_exptl_absorpt.correction_type

Code identifying the absorption correction type and method. The empirical approach should NOT be used if more detailed information on the crystal shape is available.

Possible values(default in bold):
analytical

analytical from crystal shape

cylinder

cylindrical

empirical

empirical from intensities

gaussian

Gaussian from crystal shape

integration

integration from crystal shape

multi-scan

symmetry-related measurements

none

no absorption correction applied

numerical

numerical from crystal shape

psi-scan

psi-scan corrections

refdelf

refined from delta-F

sphere

spherical

Aliases

_exptl_absorpt_correction_type
_exptl.absorpt_correction_type

_exptl_absorpt.process_details

Description of the absorption correction process applied to the measured intensities. A literature reference should be supplied for psi-scan or multi-scan techniques.

Aliases

_exptl_absorpt_process_details
_exptl.absorpt_process_details

EXPTL_CRYSTAL

The CATEGORY of data items used to specify information about crystals used in the diffraction measurements.

_exptl_crystal.colour

Colour description of a crystal as a list of the allowed exptl_crystal_appearance states for general, intensity and hue.

Aliases

_exptl_crystal_colour

_exptl_crystal.density_diffrn

Crystal density calculated from crystal unit cell and atomic content.

Aliases

_exptl_crystal_density_diffrn

_exptl_crystal.density_meas

Crystal density measured using standard chemical and physical methods.

Aliases

_exptl_crystal_density_meas

_exptl_crystal.density_meas_gt

The value above which the density measured using standard chemical and physical methods lies. This item is used only when _exptl_crystal.density_meas cannot be employed. It is intended for use in reporting information in databases and archives which would be misleading if reported otherwise.

Aliases

_exptl_crystal_density_meas_gt

_exptl_crystal.density_meas_lt

The value below which the density measured using standard chemical and physical methods lies. This item is used only when _exptl_crystal.density_meas cannot be employed. It is intended for use in reporting information in databases and archives which would be misleading if reported otherwise.

Aliases

_exptl_crystal_density_meas_lt

_exptl_crystal.density_meas_su

Standard Uncertainty of the Crystal density measured using standard chemical and physical methods.

Aliases

_exptl_crystal_density_meas_su
_exptl_crystal.density_meas_esd

_exptl_crystal.density_meas_temp

Temperature at which _exptl_crystal.density_meas was determined.

Aliases

_exptl_crystal_density_meas_temp

_exptl_crystal.density_meas_temp_gt

Temperature above which the measured density was determined. This item is used only when exptl_crystal.density_meas_temp cannot be employed. It is intended for use in reporting values from databases which would be misleading if reported otherwise.

Aliases

_exptl_crystal_density_meas_temp_gt

_exptl_crystal.density_meas_temp_lt

Temperature below which the measured density was determined. This item is used only when exptl_crystal.density_meas_temp cannot be employed. It is intended for use in reporting values from databases which would be misleading if reported otherwise.

Aliases

_exptl_crystal_density_meas_temp_lt

_exptl_crystal.density_meas_temp_su

Standard Uncertainty of the Temperature at which _exptl_crystal.density_meas was determined.

Aliases

_exptl_crystal_density_meas_temp_su
_exptl_crystal.density_meas_temp_esd

_exptl_crystal.density_method

Description of method used to measure _exptl_crystal.density_meas.

Aliases

_exptl_crystal_density_method

_exptl_crystal.description

Description of the quality and habit of the crystal. The crystal dimensions should appear in the exptl_crystal_size category.

Aliases

_exptl_crystal_description

_exptl_crystal.F_000

Number of electrons in the crystal unit cell contributing to F(000). It may contain dispersion contributions, and is calculated as

F(000) = [ (sum f~r~)^2^ + (sum f~i~)^2^ ]^1/2^
f~r~   = real part of the scattering factors at theta = 0
f~i~   = imaginary part of the scattering factors at theta = 0
the sum is taken over each atom in the unit cell
For X-rays, non-dispersive F(000) is a positive number and counts
the effective number of electrons in the unit cell; for neutrons,
non-dispersive F(000) (which may be negative) counts the total
nuclear scattering power in the unit cell. See
   http://reference.iucr.org/dictionary/F(000)
Aliases

_exptl_crystal_F_000

_exptl_crystal.id

Code identifying a crystal.

Aliases

_exptl_crystal_id

_exptl_crystal.preparation

Details of crystal growth and preparation of the crystals (e.g. mounting) prior to the intensity measurements.

Aliases

_exptl_crystal_preparation

_exptl_crystal.pressure_history

Details concerning the pressure history of the crystals.

Aliases

_exptl_crystal_pressure_history

_exptl_crystal.recrystallization_method

Method used to recrystallize the sample. Sufficient details should be given for the procedure to be repeated. Temperatures, solvents, flux or carrier gases with concentrations or pressures and ambient atmosphere details should be given.

Aliases

_exptl_crystal_recrystallization_method

_exptl_crystal.size_length

The length of needle/cylindrical crystals.

Aliases

_exptl_crystal_size_length

_exptl_crystal.size_max

The maximum dimension of a crystal.

Aliases

_exptl_crystal_size_max

_exptl_crystal.size_mid

The median dimension of a crystal.

Aliases

_exptl_crystal_size_mid

_exptl_crystal.size_min

The minimum dimension of a crystal.

Aliases

_exptl_crystal_size_min

_exptl_crystal.size_rad

The radius of a spherical or cylindrical crystal.

Aliases

_exptl_crystal_size_rad

_exptl_crystal.thermal_history

Details concerning the thermal history of the crystals.

Aliases

_exptl_crystal_thermal_history

EXPTL_CRYSTAL_APPEARANCE

The CATEGORY of ENUMERATION items used to specify information about the crystal colour and appearance.

_exptl_crystal_appearance.general

Appearance of the crystal as prescribed state codes.

Possible values(default in bold):
metallic
lustrous
transparent
transluscent
opaque
.
Aliases

_exptl_crystal_colour_lustre
_exptl_crystal.colour_lustre

_exptl_crystal_appearance.hue

Colour hue of the crystals as prescribed state codes.

Aliases

_exptl_crystal_colour_primary
_exptl_crystal.colour_primary

_exptl_crystal_appearance.intensity

Colour intensity of the crystal as prescribed state codes.

Possible values(default in bold):
dark
light
intense
pale
whitish
blackish
grayish
brownish
reddish
pinkish
orangish
yellowish
greenish
bluish
.
Aliases

_exptl_crystal_colour_modifier
_exptl_crystal.colour_modifier

EXPTL_CRYSTAL_FACE

The CATEGORY of data items which specify the dimensions of the crystal used in the diffraction measurements.

_exptl_crystal_face.diffr_chi

(Generic definition) Diffractometer angle setting when the perpendicular to the specified crystal face is aligned along a specified direction (e.g. the bisector of the incident and reflected beams in an optical goniometer.

Aliases

_exptl_crystal_face_diffr_chi

_exptl_crystal_face.diffr_kappa

(Generic definition) Diffractometer angle setting when the perpendicular to the specified crystal face is aligned along a specified direction (e.g. the bisector of the incident and reflected beams in an optical goniometer.

Aliases

_exptl_crystal_face_diffr_kappa

_exptl_crystal_face.diffr_phi

(Generic definition) Diffractometer angle setting when the perpendicular to the specified crystal face is aligned along a specified direction (e.g. the bisector of the incident and reflected beams in an optical goniometer.

Aliases

_exptl_crystal_face_diffr_phi

_exptl_crystal_face.diffr_psi

(Generic definition) Diffractometer angle setting when the perpendicular to the specified crystal face is aligned along a specified direction (e.g. the bisector of the incident and reflected beams in an optical goniometer.

Aliases

_exptl_crystal_face_diffr_psi

_exptl_crystal_face.hkl

Miller indices of the crystal face.

_exptl_crystal_face.index_h•

(Generic definition) The index of a reciprocal space vector.

Aliases

_exptl_crystal_face_index_h

_exptl_crystal_face.index_k•

(Generic definition) The index of a reciprocal space vector.

Aliases

_exptl_crystal_face_index_k

_exptl_crystal_face.index_l•

(Generic definition) The index of a reciprocal space vector.

Aliases

_exptl_crystal_face_index_l

_exptl_crystal_face.perp_dist

Perpendicular distance of face to the centre of rotation of the crystal.

Aliases

_exptl_crystal_face_perp_dist

SPACE_GROUP

The CATEGORY of data items used to specify space group information about the crystal used in the diffraction measurements.

Space-group types are identified by their number as listed in
International Tables for Crystallography Volume A, or by their
Schoenflies symbol. Specific settings of the space groups can
be identified by their Hall symbol, by specifying their
symmetry operations or generators, or by giving the
transformation that relates the specific setting to the
reference setting based on International Tables Volume A and
stored in this dictionary.

The commonly used Hermann-Mauguin symbol determines the space-group type uniquely but several different Hermann-Mauguin symbols may refer to the same space-group type. A Hermann-Mauguin symbol contains information on the choice of the basis, but not on the choice of origin.

Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. Dordrecht: Kluwer Academic Publishers.

_space_group.Bravais_type

The symbol denoting the lattice type (Bravais type) to which the translational subgroup (vector lattice) of the space group belongs. It consists of a lower-case letter indicating the crystal system followed by an upper-case letter indicating the lattice centring. The setting-independent symbol mS replaces the setting-dependent symbols mB and mC, and the setting-independent symbol oS replaces the setting-dependent symbols oA, oB and oC.

Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed., p. 15. Dordrecht: Kluwer Academic Publishers.

Possible values:
aP
mP
mS
oP
oS
oI
oF
tP
tI
hP
hR
cP
cI
cF

_space_group.centring_type

Symbol for the lattice centring. This symbol may be dependent on the coordinate system chosen.

Possible values:
P

primitive no centring

A

A-face centred (0,1/2,1/2)

B

B-face centred (1/2,0,1/2)

C

C-face centred (1/2,1/2,0)

F

all faces centred (0,1/2,1/2), (1/2,0,1/2), (1/2,1/2,0)

I

body centred (1/2,1/2,1/2)

R

rhombohedral obverse centred (2/3,1/3,1/3), (1/3,2/3,2/3)

Rrev

rhombohedral reverse centred (1/3,2/3,1/3), (2/3,1/3,2/3)

H

hexagonal centred (2/3,1/3,0), (1/3,2/3,0)

_space_group.crystal_system

The name of the system of geometric crystal classes of space groups (crystal system) to which the space group belongs. Note that rhombohedral space groups belong to the trigonal system.

Possible values(default in bold):
triclinic
monoclinic
orthorhombic
tetragonal
trigonal
hexagonal
cubic
Aliases

_space_group_crystal_system
_symmetry.cell_setting

_space_group.IT_coordinate_system_code

A qualifier taken from the enumeration list identifying which setting in International Tables for Crystallography Volume A (2002) (IT) is used. See IT Table 4.3.2.1, Section 2.2.16, Table 2.2.16.1, Section 2.2.16.1 and Fig. 2.2.6.4. This item is not computer-interpretable and cannot be used to define the coordinate system. Use space_group.transform* instead.

Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. Dordrecht: Kluwer Academic Publishers.

Possible values:
b1

monoclinic unique axis b, cell choice 1, abc

b2

monoclinic unique axis b, cell choice 2, abc

b3

monoclinic unique axis b, cell choice 3, abc

-b1

monoclinic unique axis b, cell choice 1, c-ba

-b2

monoclinic unique axis b, cell choice 2, c-ba

-b3

monoclinic unique axis b, cell choice 3, c-ba

c1

monoclinic unique axis c, cell choice 1, abc

c2

monoclinic unique axis c, cell choice 2, abc

c3

monoclinic unique axis c, cell choice 3, abc

-c1

monoclinic unique axis c, cell choice 1, ba-c

-c2

monoclinic unique axis c, cell choice 2, ba-c

-c3

monoclinic unique axis c, cell choice 3, ba-c

a1

monoclinic unique axis a, cell choice 1, abc

a2

monoclinic unique axis a, cell choice 2, abc

a3

monoclinic unique axis a, cell choice 3, abc

-a1

monoclinic unique axis a, cell choice 1, -acb

-a2

monoclinic unique axis a, cell choice 2, -acb

-a3

monoclinic unique axis a, cell choice 3, -acb

abc

orthorhombic

ba-c

orthorhombic

cab

orthorhombic

-cba

orthorhombic

bca

orthorhombic

a-cb

orthorhombic

1abc

orthorhombic origin choice 1

1ba-c

orthorhombic origin choice 1

1cab

orthorhombic origin choice 1

1-cba

orthorhombic origin choice 1

1bca

orthorhombic origin choice 1

1a-cb

orthorhombic origin choice 1

2abc

orthorhombic origin choice 2

2ba-c

orthorhombic origin choice 2

2cab

orthorhombic origin choice 2

2-cba

orthorhombic origin choice 2

2bca

orthorhombic origin choice 2

2a-cb

orthorhombic origin choice 2

1

tetragonal or cubic origin choice 1

2

tetragonal or cubic origin choice 2

h

trigonal using hexagonal axes

r

trigonal using rhombohedral axes

_space_group.IT_number

The number as assigned in International Tables for Crystallography Vol A, specifying the proper affine class (i.e. the orientation preserving affine class) of space groups (crystallographic space group type) to which the space group belongs. This number defines the space group type but not the coordinate system expressed.

Aliases

_space_group_IT_number
_symmetry.Int_Tables_number

_space_group.Laue_class

The Hermann-Mauguin symbol of the geometric crystal class of the point group of the space group where a centre of inversion is added if not already present.

Possible values:
-1
2/m
mmm
4/m
4/mmm
-3
-3m
6/m
6/mmm
m-3
m-3m

_space_group.multiplicity

Number of unique symmetry elements in the space group.

_space_group.name_H-M_alt

_space_group.name_H_M_alt allows for any Hermann-Mauguin symbol to be given. The way in which this item is used is determined by the user and in general is not intended to be interpreted by computer. It may, for example, be used to give one of the extended Hermann-Mauguin symbols given in Table 4.3.1 of International Tables for Crystallography Vol. A (1995) or a Hermann-Mauguin symbol for a conventional or unconventional setting. Each component of the space group name is separated by a space or underscore. The use of space is strongly recommended. The underscore is only retained because it was used in earlier archived files. It should not be used in new CIFs. Subscripts should appear without special symbols. Bars should be given as negative signs before the numbers to which they apply. The commonly used Hermann-Mauguin symbol determines the space group type uniquely but a given space group type may be described by more than one Hermann-Mauguin symbol. The space group type is best described using _space_group_IT_number. The Hermann-Mauguin symbol may contain information on the choice of basis though not on the choice of origin. To define the setting uniquely use _space_group.name_Hall or list the symmetry operations.

Aliases

_space_group_name_H-M_alt

_space_group.name_H-M_alt_description

A free-text description of the code appearing in _space_group.name_H-M_alt.

_space_group.name_H-M_full

The full international Hermann-Mauguin space-group symbol as defined in Section 2.2.3 and given as the second item of the second line of each of the space-group tables of Part 7 of International Tables for Crystallography Volume A (2002).

Each component of the space-group name is separated by a space or an underscore character. The use of a space is strongly recommended. The underscore is only retained because it was used in old CIFs. It should not be used in new CIFs.

Subscripts should appear without special symbols. Bars should be given as negative signs before the numbers to which they apply. The commonly used Hermann-Mauguin symbol determines the space-group type uniquely but a given space-group type may be described by more than one Hermann-Mauguin symbol. The space-group type is best described using _space_group.IT_number or _space_group.name_Schoenflies. The full international Hermann-Mauguin symbol contains information about the choice of basis for monoclinic and orthorhombic space groups but does not give information about the choice of origin. To define the setting uniquely use _space_group.name_Hall, list the symmetry operations or generators, or give the transformation relating the setting used to the reference setting defined in this dictionary under _space_group.reference_setting.

Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. Dordrecht: Kluwer Academic Publishers.

Aliases

_symmetry.space_group_name_H-M
_symmetry_space_group_name_H-M

_space_group.name_H-M_ref

The short international Hermann-Mauguin space-group symbol as defined in Section 2.2.3 and given as the first item of each space-group table in Part 7 of International Tables for Crystallography Volume A (2002).

Each component of the space-group name is separated by a space or an underscore character. The use of a space is strongly recommended. The underscore is only retained because it was used in old CIFs. It should not be used in new CIFs.

Subscripts should appear without special symbols. Bars should be given as negative signs before the numbers to which they apply. The short international Hermann-Mauguin symbol determines the space-group type uniquely. However, the space-group type is better described using _space_group.IT_number or _space_group.name_Schoenflies. The short international Hermann-Mauguin symbol contains no information on the choice of basis or origin. To define the setting uniquely use _space_group.name_Hall, list the symmetry operations or generators, or give the transformation that relates the setting to the reference setting defined in this dictionary under _space_group.reference_setting.

_space_group.name_H-M_alt may be used to give the Hermann-Mauguin symbol corresponding to the setting used.

In the enumeration list, each possible value is identified by space-group number and Schoenflies symbol.

Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. Dordrecht: Kluwer Academic Publishers.

_space_group.name_Hall

Space group symbol defined by Hall. Each component of the space group name is separated by a space or an underscore. The use of space is strongly recommended because it specifies the coordinate system. The underscore in the name is only retained because it was used in earlier archived files. It should not be used in new CIFs. Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525 [See also International Tables for Crystallography, Vol.B (1993) 1.4 Appendix B]

Aliases

_space_group_name_Hall
_symmetry_space_group_name_Hall
_symmetry.space_group_name_Hall

_space_group.name_Schoenflies

The Schoenflies symbol as listed in International Tables for Crystallography Volume A denoting the proper affine class (i.e. orientation-preserving affine class) of space groups (space-group type) to which the space group belongs. This symbol defines the space-group type independently of the coordinate system in which the space group is expressed.

The symbol is given with a period, ., separating the Schoenflies point group and the superscript.

Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. Dordrecht: Kluwer Academic Publishers.

_space_group.Patterson_name_H-M

The Hermann-Mauguin symbol of the type of that centrosymmetric symmorphic space group to which the Patterson function belongs; see Table 2.2.5.1 in International Tables for Crystallography Volume A (2002).

A space separates each symbol referring to different axes. Underscores may replace the spaces, but this use is discouraged. Subscripts should appear without special symbols. Bars should be given as negative signs before the number to which they apply.

Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed., Table 2.2.5.1. Dordrecht: Kluwer Academic Publishers.

_space_group.point_group_H-M

The Hermann-Mauguin symbol denoting the geometric crystal class of space groups to which the space group belongs, and the geometric crystal class of point groups to which the point group of the space group belongs.

SPACE_GROUP_GENERATOR

The CATEGORY of data items used to list generators for the space group

_space_group_generator.key•

Arbitrary identifier for each entry in the _space_group_generator.xyz list.

_space_group_generator.xyz

A parsable string giving one of the symmetry generators of the space group in algebraic form. If W is a matrix representation of the rotational part of the generator defined by the positions and signs of x, y and z, and w is a column of translations defined by the fractions, an equivalent position X' is generated from a given position X by

X' = WX + w.

(Note: X is used to represent the bold italic x in International Tables for Crystallography Volume A, Section 5.)

When a list of symmetry generators is given, it is assumed that the complete list of symmetry operations of the space group (including the identity operation) can be generated through repeated multiplication of the generators, that is, (W3, w3) is an operation of the space group if (W2,w2) and (W1,w1) [where (W1,w1) is applied first] are either operations or generators and:

W3 = W2 x W1 w3 = W2 x w1 + w2.

Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. Dordrecht: Kluwer Academic Publishers.

SPACE_GROUP_SYMOP

The CATEGORY of data items used to describe symmetry equivalent sites in the crystal unit cell.

_space_group_symop.id•

Index identifying each entry in the _space_group_symop.operation_xyz list. It is normally the sequence number of the entry in that list, and should be identified with the code n in the geometry symmetry codes of the form n_klm. The identity operation (i.e. _space_group_symop.operation_xyz set to x,y,z) should be set to 1.

Aliases

_space_group_symop_id
_symmetry_equiv.pos_site_id

_space_group_symop.operation_description

An optional text description of a particular symmetry operation of the space group.

_space_group_symop.operation_xyz

A parsable string giving one of the symmetry operations of the space group in algebraic form. If W is a matrix representation of the rotational part of the symmetry operation defined by the positions and signs of x, y and z, and w is a column of translations defined by fractions, an equivalent position X' is generated from a given position X by the equation

X' = WX + w
(Note: X is used to represent bold_italics_x in International
Tables for Crystallography Vol. A, Part 5)
When a list of symmetry operations is given, it must contain
a complete set of coordinate representatives which generates
all the operations of the space group by the addition of
all primitive translations of the space group. Such
representatives are to be found as the coordinates of
the general-equivalent position in International Tables for
Crystallography Vol. A (2002), to which it is necessary to
add any centring translations shown above the
general-equivalent position.
That is to say, it is necessary to list explicitly all the
symmetry operations required to generate all the atoms in
the unit cell defined by the setting used.
Aliases

_space_group_symop_operation_xyz
_symmetry_equiv.pos_as_xyz
_symmetry_equiv_pos_as_xyz

_space_group_symop.R

A matrix containing the symmetry rotation operations of a space group

      |  r11  r12  r13  |
R  =  |  r21  r22  r23  |
      |  r31  r32  r33  |

_space_group_symop.RT

The TRANSPOSE of the symmetry rotation matrix representing the point group opertions of the space group

       |  r11  r21  r31  |
RT  =  |  r12  r22  r32  |
       |  r13  r23  r33  |

_space_group_symop.Seitz_matrix

A matrix containing the symmetry operations of a space group in 4x4 Seitz format.

             |  r11  r12  r13  t1  |
| R  T |     |  r21  r22  r23  t2  |
| 0  1 |     |  r31  r32  r33  t3  |
             |   0    0    0    1  |

_space_group_symop.T

A vector containing the symmetry translation operations of a space group.

SPACE_GROUP_WYCKOFF

Contains information about Wyckoff positions of a space group. Only one site can be given for each special position but the remainder can be generated by applying the symmetry operations stored in _space_group_symop.operation_xyz.

_space_group_Wyckoff.coords_xyz

Coordinates of one site of a Wyckoff position expressed in terms of its fractional coordinates (x,y,z) in the unit cell. To generate the coordinates of all sites of this Wyckoff position, it is necessary to multiply these coordinates by the symmetry operations stored in _space_group_symop.operation_xyz.

_space_group_Wyckoff.id•

An arbitrary code that is unique to a particular Wyckoff position.

_space_group_Wyckoff.letter

The Wyckoff letter associated with this position, as given in International Tables for Crystallography Volume A. The enumeration value α corresponds to the Greek letter alpha used in International Tables.

Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. Dordrecht: Kluwer Academic Publishers.

Possible values:
a
b
c
d
e
f
g
h
i
j
k
l
m
n
o
p
q
r
s
t
u
v
w
x
y
z
\a

_space_group_Wyckoff.multiplicity

The multiplicity of this Wyckoff position as given in International Tables Volume A. It is the number of equivalent sites per conventional unit cell.

Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. Dordrecht: Kluwer Academic Publishers.

_space_group_Wyckoff.site_symmetry

The subgroup of the space group that leaves the point fixed. It is isomorphic to a subgroup of the point group of the space group. The site-symmetry symbol indicates the symmetry in the symmetry direction determined by the Hermann-Mauguin symbol of the space group (see International Tables for Crystallography Volume A, Section 2.2.12).

Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. Dordrecht: Kluwer Academic Publishers.

FUNCTION

The crystallographic functions the invoked in the definition methods of CORE STRUCTURE data items defined and used with in the Crystallographic Information Framework (CIF).

_function.AtomType

The function r = AtomType( s )

returns an atom type symbol (element name) from the atom site label.

_function.Closest

The function u, d = Closest( v, u )

returns the real coordinate vector U which is the closest cell-
translated occurence of the vector V to the vector W.  D is the
cell translation vector required to move V to U.

_function.SeitzFromJones

The function s = SeitzFromJones( j )

returns a 4x4 Seitz matrix from the Jones faithful representation of
the equivalent position which is a character string e.g. 1/2+x,-x,z.

_function.SymEquiv

The function xyz' = SymEquiv( symop, xyz )

returns a fractional coordinate vector xyz' which is input vector
xyz transformed by the input symop 'n_pqr' applied to the symmetry
equivalent matrix extracted from the category space_group_symop.

_function.SymKey

The function m = SymKey( s )

returns an integer index to the Seitz matrices from the character
string of the form 'n_pqr'.

_function.SymLat

The function v = SymLat( s )

returns a vector of the cell translations applied to the coordinates
from the character string of the form 'n_pqr'. i.e. p-5, q-5, r-5.

_function.Symop

The function s = Symop( n, t )

returns a character string of the form 'n_pqr' where n is the
symmetry equivalent site number and [p,q,r] is the cell translation
vector PLUS [5,5,5].

MODEL

Items in the MODEL Category specify data for the crystal structure postulated and modelled from the atomic coordinates derived and refined from the diffraction information. The structural model is described principally in terms of the geometry of the connected atom sites and the crystal symmetry in which they reside.

GEOM

The CATEGORY of data items used to specify the geometry of the structural model as derived from the atomic sites. The geometry is expressed in terms of the interatomic angles (GEOM_ANGLE data), covalent bond distances (GEOM_BOND data), contact distances (GEOM_CONTACT data), hydrogen bonds (GEOM_HBOND data) and torsion geometry (GEOM_TORSION data). Geometry data are usually redundant, in that they can be calculated from other more fundamental quantities in the data block. However, they serve the dual purposes of providing a check on the correctness of both sets of data and of enabling the most important geometric data to be identified for publication by setting the appropriate publication flag.

_geom.bond_distance_incr

Increment added to the bond radii for the atomic species to specify the maximum permitted "bonded" distance between two atom sites.

_geom.bond_distance_min

Minimum permitted "bonded" distance between two atom sites.

_geom.contact_distance_incr

Increment added to the bond radii for the atomic species to specify the maximum permitted "contact" distance between two "non-bonded" atom sites.

_geom.contact_distance_min

Minimum permitted "contact" distance between two "non-bonded" atom sites.

_geom.special_details

Description of geometry information not covered by the existing data names in the geometry categories, such as least-squares planes.

Aliases

_geom_special_details
_geom.details

GEOM_ANGLE

The CATEGORY of data items used to specify the geometry angles in the structural model as derived from the atomic sites.

_geom_angle.atom_site_label_1•

(Generic definition) This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.

Aliases

_geom_angle_atom_site_label_1
_geom_angle.atom_site_id_1

_geom_angle.atom_site_label_2•

The unique identifier for the vertex atom of the angle.

Aliases

_geom_angle_atom_site_label_2
_geom_angle.atom_site_id_2

_geom_angle.atom_site_label_3•

(Generic definition) This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.

Aliases

_geom_angle_atom_site_label_3
_geom_angle.atom_site_id_3

_geom_angle.distances

The pair of distances between sites 1 - 2 and 2 - 3.

_geom_angle.publ_flag

Code signals if the angle is referred to in a publication or should be placed in a table of significant angles.

Possible values(default in bold):
no

do not include angle in special list

n

abbreviation for "no"

yes

do include angle in special list

y

abbreviation for "yes"

Aliases

_geom_angle_publ_flag

_geom_angle.site_symmetry_1•

(Generic definition) The set of data items which specify the symmetry operation codes which must be applied to the atom sites involved in the geometry angle.

The symmetry code of each atom site as the symmetry-equivalent position number n and the cell translation number klm. These numbers are combined to form the code n klm or n_klm.

The character string n_klm is composed as follows:

n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _symmetry_equiv.pos_site_id.

k, l and m refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (k,l,m) by the relations k = 5 + x l = 5 + y m = 5 + z

Aliases

_geom_angle_site_symmetry_1

_geom_angle.site_symmetry_2•

(Generic definition) The set of data items which specify the symmetry operation codes which must be applied to the atom sites involved in the geometry angle.

The symmetry code of each atom site as the symmetry-equivalent position number n and the cell translation number klm. These numbers are combined to form the code n klm or n_klm.

The character string n_klm is composed as follows:

n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _symmetry_equiv.pos_site_id.

k, l and m refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (k,l,m) by the relations k = 5 + x l = 5 + y m = 5 + z

Aliases

_geom_angle_site_symmetry_2

_geom_angle.site_symmetry_3•

(Generic definition) The set of data items which specify the symmetry operation codes which must be applied to the atom sites involved in the geometry angle.

The symmetry code of each atom site as the symmetry-equivalent position number n and the cell translation number klm. These numbers are combined to form the code n klm or n_klm.

The character string n_klm is composed as follows:

n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _symmetry_equiv.pos_site_id.

k, l and m refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (k,l,m) by the relations k = 5 + x l = 5 + y m = 5 + z

Aliases

_geom_angle_site_symmetry_3

_geom_angle.value

Angle defined by the atoms located at atom_site_x/site_symmetry_x for x = 1,2,3. The vertex atom is at site x = 2.

Aliases

_geom_angle

_geom_angle.value_su

Standard Uncertainty of the angle defined by the sites identified by _geom_angle.id

Aliases

_geom_angle_su
_geom_angle.value_esd

GEOM_BOND

The CATEGORY of data items used to specify the geometry bonds in the structural model as derived from the atomic sites.

_geom_bond.atom_site_label_1•

(Generic definition) This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.

Aliases

_geom_bond_atom_site_label_1
_geom_bond.atom_site_id_1

_geom_bond.atom_site_label_2•

(Generic definition) This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.

Aliases

_geom_bond_atom_site_label_2
_geom_bond.atom_site_id_2

_geom_bond.distance

Intramolecular bond distance between the sites identified by _geom_bond.id

Aliases

_geom_bond_distance
_geom_bond.dist

_geom_bond.distance_su

Standard Uncertainty of the intramolecular bond distance between the sites identified by _geom_bond.id

Aliases

_geom_bond_distance_su
_geom_bond.dist_esd

_geom_bond.multiplicity

The number of times the given bond appears in the environment of the atoms labelled _geom_bond.atom_site_label_1. In cases where the full list of bonds is given, one of the series of equivalent bonds may be assigned the appropriate multiplicity while the others are assigned a value of 0.

Aliases

_geom_bond_multiplicity

_geom_bond.publ_flag

This code signals whether the angle is referred to in a publication or should be placed in a table of significant angles.

Possible values(default in bold):
no

do not include bond in special list

n

abbreviation for "no"

yes

do include bond in special list

y

abbreviation for "yes"

Aliases

_geom_bond_publ_flag

_geom_bond.site_symmetry_1•

(Generic definition) The set of data items which specify the symmetry operation codes which must be applied to the atom sites involved in the geometry angle.

The symmetry code of each atom site as the symmetry-equivalent position number n and the cell translation number klm. These numbers are combined to form the code n klm or n_klm.

The character string n_klm is composed as follows:

n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _symmetry_equiv.pos_site_id.

k, l and m refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (k,l,m) by the relations k = 5 + x l = 5 + y m = 5 + z

Aliases

_geom_bond_site_symmetry_1

_geom_bond.site_symmetry_2•

(Generic definition) The set of data items which specify the symmetry operation codes which must be applied to the atom sites involved in the geometry angle.

The symmetry code of each atom site as the symmetry-equivalent position number n and the cell translation number klm. These numbers are combined to form the code n klm or n_klm.

The character string n_klm is composed as follows:

n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _symmetry_equiv.pos_site_id.

k, l and m refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (k,l,m) by the relations k = 5 + x l = 5 + y m = 5 + z

Aliases

_geom_bond_site_symmetry_2

_geom_bond.valence

Bond valence calculated from the bond distance.

Aliases

_geom_bond_valence

GEOM_CONTACT

The CATEGORY of data items used to specify the interatomic contact distances in the structural model.

_geom_contact.atom_site_label_1•

(Generic definition) This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.

Aliases

_geom_contact_atom_site_label_1
_geom_contact.atom_site_id_1

_geom_contact.atom_site_label_2•

(Generic definition) This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.

Aliases

_geom_contact_atom_site_label_2
_geom_contact.atom_site_id_2

_geom_contact.distance

Intermolecular distance between the atomic sites identifyed by _geom_contact.id

Aliases

_geom_contact_distance
_geom_contact.dist

_geom_contact.distance_su

Standard Uncertainty of the intermolecular distance between the atomic sites identified by _geom_contact.id

Aliases

_geom_contact_distance_su
_geom_contact.dist_esd

_geom_contact.publ_flag

This code signals whether the contact distance is referred to in a publication or should be placed in a list of significant contact distances.

Possible values(default in bold):
no

do not include distance in special list

n

abbreviation for "no"

yes

do include distance in special list

y

abbreviation for "yes"

Aliases

_geom_contact_publ_flag

_geom_contact.site_symmetry_1•

(Generic definition) The set of data items which specify the symmetry operation codes which must be applied to the atom sites involved in the geometry angle.

The symmetry code of each atom site as the symmetry-equivalent position number n and the cell translation number klm. These numbers are combined to form the code n klm or n_klm.

The character string n_klm is composed as follows:

n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _symmetry_equiv.pos_site_id.

k, l and m refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (k,l,m) by the relations k = 5 + x l = 5 + y m = 5 + z

Aliases

_geom_contact_site_symmetry_1

_geom_contact.site_symmetry_2•

(Generic definition) The set of data items which specify the symmetry operation codes which must be applied to the atom sites involved in the geometry angle.

The symmetry code of each atom site as the symmetry-equivalent position number n and the cell translation number klm. These numbers are combined to form the code n klm or n_klm.

The character string n_klm is composed as follows:

n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _symmetry_equiv.pos_site_id.

k, l and m refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (k,l,m) by the relations k = 5 + x l = 5 + y m = 5 + z

Aliases

_geom_contact_site_symmetry_2

GEOM_HBOND

The CATEGORY of data items used to specify the hydrogen bond distances in the structural model as derived from atomic sites.

_geom_hbond.angle_DHA

Angle subtended by the sites listed. The hydrogen at site H is at the apex of the angle.

Aliases

_geom_hbond_angle_DHA

_geom_hbond.angle_DHA_su

Angle subtended by the sites identifyed in _geom_hbond.id. The hydrogen at site H is at the apex of the angle.

Aliases

_geom_hbond_angle_DHA_su
_geom_hbond.angle_DHA_esd

_geom_hbond.atom_site_label_A•

(Generic definition) This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.

Aliases

_geom_hbond_atom_site_label_A
_geom_hbond.atom_site_id_A

_geom_hbond.atom_site_label_D•

(Generic definition) This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.

Aliases

_geom_hbond_atom_site_label_D
_geom_hbond.atom_site_id_D

_geom_hbond.atom_site_label_H•

(Generic definition) This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.

Aliases

_geom_hbond_atom_site_label_H
_geom_hbond.atom_site_id_H

_geom_hbond.distance_DA

The set of data items which specify the distance between the three atom sites identified by _geom_hbond.id.

Aliases

_geom_hbond_distance_DA
_geom_hbond.dist_DA

_geom_hbond.distance_DA_su

Standard Uncertainty of the set of data items which specify the distance between the three atom sites identified by _geom_hbond.id.

Aliases

_geom_hbond_distance_DA_su
_geom_hbond.dist_DA_esd

_geom_hbond.distance_DH

The set of data items which specify the distance between the three atom sites identified by _geom_hbond.id.

Aliases

_geom_hbond_distance_DH
_geom_hbond.dist_DH

_geom_hbond.distance_DH_su

Standard Uncertainty of the set of data items which specify the distance between the three atom sites identified by _geom_hbond.id.

Aliases

_geom_hbond_distance_DH_su
_geom_hbond.dist_DH_esd

_geom_hbond.distance_HA

The set of data items which specify the distance between the three atom sites identified by _geom_hbond.id.

Aliases

_geom_hbond_distance_HA
_geom_hbond.dist_HA

_geom_hbond.distance_HA_su

Standard Uncertainty of the set of data items which specify the distance between the three atom sites identified by _geom_hbond.id.

Aliases

_geom_hbond_distance_HA_su
_geom_hbond.dist_HA_esd

_geom_hbond.publ_flag

This code signals whether the hydrogen-bond information is referred to in a publication or should be placed in a table of significant hydrogen-bond geometry.

Possible values(default in bold):
no

do not include bond in special list

n

abbreviation for "no"

yes

do include bond in special list

y

abbreviation for "yes"

Aliases

_geom_hbond_publ_flag

_geom_hbond.site_symmetry_A•

(Generic definition) The set of data items which specify the symmetry operation codes which must be applied to the atom sites involved in the geometry angle.

The symmetry code of each atom site as the symmetry-equivalent position number n and the cell translation number klm. These numbers are combined to form the code n klm or n_klm.

The character string n_klm is composed as follows:

n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _symmetry_equiv.pos_site_id.

k, l and m refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (k,l,m) by the relations k = 5 + x l = 5 + y m = 5 + z

Aliases

_geom_hbond_site_symmetry_A

_geom_hbond.site_symmetry_D•

(Generic definition) The set of data items which specify the symmetry operation codes which must be applied to the atom sites involved in the geometry angle.

The symmetry code of each atom site as the symmetry-equivalent position number n and the cell translation number klm. These numbers are combined to form the code n klm or n_klm.

The character string n_klm is composed as follows:

n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _symmetry_equiv.pos_site_id.

k, l and m refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (k,l,m) by the relations k = 5 + x l = 5 + y m = 5 + z

Aliases

_geom_hbond_site_symmetry_D

_geom_hbond.site_symmetry_H•

(Generic definition) The set of data items which specify the symmetry operation codes which must be applied to the atom sites involved in the geometry angle.

The symmetry code of each atom site as the symmetry-equivalent position number n and the cell translation number klm. These numbers are combined to form the code n klm or n_klm.

The character string n_klm is composed as follows:

n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _symmetry_equiv.pos_site_id.

k, l and m refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (k,l,m) by the relations k = 5 + x l = 5 + y m = 5 + z

Aliases

_geom_hbond_site_symmetry_H

GEOM_TORSION

The CATEGORY of data items used to specify the torsion angles in the structural model as derived from the atomic sites.

_geom_torsion.angle

Angle defined by the sites identifyed in _geom_torsion.id. The torsion-angle definition should be that of Klyne and Prelog. The vector direction *_label_2 to *_label_3 is the viewing direction, and the torsion angle is the angle of twist required to superimpose the projection of the vector between site 2 and site 1 onto the projection of the vector between site 3 and site 4. Clockwise torsions are positive, anticlockwise torsions are negative. Ref: Klyne, W. & Prelog, V. (1960). Experientia, 16, 521-523.

Aliases

_geom_torsion
_geom_torsion.value

_geom_torsion.angle_su

Standard Uncertainty of the torsion angle.

Aliases

_geom_torsion_su
_geom_torsion.value_esd

_geom_torsion.atom_site_label_1•

(Generic definition) This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.

Aliases

_geom_torsion_atom_site_label_1
_geom_torsion.atom_site_id_1

_geom_torsion.atom_site_label_2•

(Generic definition) This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.

Aliases

_geom_torsion_atom_site_label_2
_geom_torsion.atom_site_id_2

_geom_torsion.atom_site_label_3•

(Generic definition) This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.

Aliases

_geom_torsion_atom_site_label_3
_geom_torsion.atom_site_id_3

_geom_torsion.atom_site_label_4•

(Generic definition) This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.

Aliases

_geom_torsion_atom_site_label_4
_geom_torsion.atom_site_id_4

_geom_torsion.distances

Distances between sites 1 - 2, 2 - 3 and 3 - 4.

_geom_torsion.publ_flag

Code signals if the torsion angle is required for publication.

Possible values(default in bold):
Yes

Publish

No

Do not publish

Aliases

_geom_torsion_publ_flag

_geom_torsion.site_symmetry_1•

(Generic definition) The set of data items which specify the symmetry operation codes which must be applied to the atom sites involved in the geometry angle.

The symmetry code of each atom site as the symmetry-equivalent position number n and the cell translation number klm. These numbers are combined to form the code n klm or n_klm.

The character string n_klm is composed as follows:

n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _symmetry_equiv.pos_site_id.

k, l and m refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (k,l,m) by the relations k = 5 + x l = 5 + y m = 5 + z

Aliases

_geom_torsion_site_symmetry_1

_geom_torsion.site_symmetry_2•

(Generic definition) The set of data items which specify the symmetry operation codes which must be applied to the atom sites involved in the geometry angle.

The symmetry code of each atom site as the symmetry-equivalent position number n and the cell translation number klm. These numbers are combined to form the code n klm or n_klm.

The character string n_klm is composed as follows:

n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _symmetry_equiv.pos_site_id.

k, l and m refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (k,l,m) by the relations k = 5 + x l = 5 + y m = 5 + z

Aliases

_geom_torsion_site_symmetry_2

_geom_torsion.site_symmetry_3•

(Generic definition) The set of data items which specify the symmetry operation codes which must be applied to the atom sites involved in the geometry angle.

The symmetry code of each atom site as the symmetry-equivalent position number n and the cell translation number klm. These numbers are combined to form the code n klm or n_klm.

The character string n_klm is composed as follows:

n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _symmetry_equiv.pos_site_id.

k, l and m refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (k,l,m) by the relations k = 5 + x l = 5 + y m = 5 + z

Aliases

_geom_torsion_site_symmetry_3

_geom_torsion.site_symmetry_4•

(Generic definition) The set of data items which specify the symmetry operation codes which must be applied to the atom sites involved in the geometry angle.

The symmetry code of each atom site as the symmetry-equivalent position number n and the cell translation number klm. These numbers are combined to form the code n klm or n_klm.

The character string n_klm is composed as follows:

n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _symmetry_equiv.pos_site_id.

k, l and m refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (k,l,m) by the relations k = 5 + x l = 5 + y m = 5 + z

Aliases

_geom_torsion_site_symmetry_4

MODEL_SITE

The CATEGORY of data items used to describe atomic sites and connections in the proposed atomic model.

_model_site.adp_eigen_system

The set of three adp eigenvales and associated eigenvectors in the form of 4 element List. Each list has the form

(val, vecX, vecY, vecZ)
where the vector elements are direction cosines to the orthogonal
axes X,Y,Z. The lists are sorted in descending magnitude of val.
That is, the list with the largest val is first, and the smallest
val is last.

_model_site.adp_matrix_beta

Matrix of dimensionless anisotropic atomic displacement parameters.

_model_site.Cartn_xyz

Vector of Cartesian (orthogonal angstrom) atom site coordinates.

_model_site.display_colour

Display colour code assigned to this atom site. Note that the possible colours are enumerated in the colour_RBG list, and the default code is enumerated in the colour_hue list.

_model_site.fract_xyz

Vector of fractional atom site coordinates.

_model_site.index

Index number of an atomic site in the connected molecule.

_model_site.label•

Code identifies a site in the atom_site category of data.

_model_site.mole_index

Index number of a distinct molecules in the cell, not related by symmetry.

_model_site.radius_bond

Atomic radius of atom located at this site.

_model_site.radius_contact

Atomic contact radius of atom specie located at this site.

_model_site.symop•

(Generic definition) The set of data items which specify the symmetry operation codes which must be applied to the atom sites involved in the geometry angle.

The symmetry code of each atom site as the symmetry-equivalent position number n and the cell translation number klm. These numbers are combined to form the code n klm or n_klm.

The character string n_klm is composed as follows:

n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _symmetry_equiv.pos_site_id.

k, l and m refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (k,l,m) by the relations k = 5 + x l = 5 + y m = 5 + z

_model_site.type_symbol

Code to identify the atom specie(s) occupying this site.

VALENCE

The CATEGORY of items used to specify bond valence parameters used to calculate bond valences from bond lengths.

VALENCE_PARAM

The CATEGORY of items for listing bond valences.

_valence_param.atom_1

Atom type symbol for atom 1 forming a bond whose valence parameters are given in this category.

Aliases

_valence_param_atom_1

_valence_param.atom_1_valence

The valence (formal charge) of the atom 1 whose bond valence parameters are given in this category.

Aliases

_valence_param_atom_1_valence

_valence_param.atom_2

Atom type symbol for atom 2 forming a bond whose valence parameters are given in this category.

Aliases

_valence_param_atom_2

_valence_param.atom_2_valence

The valence (formal charge) of the atom 2 whose bond valence parameters are given in this category.

Aliases

_valence_param_atom_2_valence

_valence_param.B

The bond valence parameter B used in the expression s = exp[(Ro - R)/B] where s is the valence of bond length R.

Aliases

_valence_param_B

_valence_param.details

Details of valence parameters of stated bond.

Aliases

_valence_param_details

_valence_param.id•

Unique index loop number of the valence parameter loop.

Aliases

_valence_param_id

_valence_param.ref_id

Code linking parameters to the key valence_ref.id key in the reference list in category VALENCE_REF.

Aliases

_valence_param_ref_id

_valence_param.Ro

The bond valence parameter Ro used in the expression s = exp[(Ro - R)/B] where s is the valence of bond length R.

Aliases

_valence_param_Ro

VALENCE_REF

The CATEGORY of items for listing valence references.

_valence_ref.id•

Unique loop code of the valence references.

Aliases

_valence_ref_id

_valence_ref.reference

Literature reference from which the valence parameters identified by _valence_param.id were taken

Aliases

_valence_ref_reference

PUBLICATION

The DICTIONARY group encompassing the CORE PUBLICATION data items defined and used with in the Crystallographic Information Framework (CIF).

AUDIT

The CATEGORY of data items used to record details about the creation and subsequent updating of the data block.

_audit.block_code

A unique block_code identifier for each revision.

Aliases

_audit_block_code
_audit.revision_id

_audit.creation_date

The date dd-mm-yyyy of each revision to the data.

Aliases

_audit_creation_date

_audit.creation_method

A description of how the revision was applied to the data.

Aliases

_audit_creation_method

_audit.schema

This dataname identifies the type of information contained in the datablock. Software written for one schema will not, in general, correctly interpret datafiles written against a different schema.

Specifically, each value of _audit.schema corresponds to a list of categories that were (potentially implicitly) restricted to a single packet in the default Base schema, but which can contain multiple packets in the specified schema. All categories containing child keys of the listed categories may also contain multiple packets and do not need to be listed.

The category list for each schema may instead be determined from
examination of the dictionaries that this datablock conforms to (see
_audit_conform.dictionary).
Possible values(default in bold):
Base

Original Core CIF schema

Space group tables

space_group category is looped

Entry

entry category is defined and looped: information from multiple datablocks in one block

Custom

Examine dictionaries provided in _audit_conform

Local

Locally modified dictionaries. These datafiles should not be distributed

_audit.update_record

A description of the revision applied to the data.

Aliases

_audit_update_record

AUDIT_AUTHOR

The CATEGORY of data items used for author(s) details.

_audit_author.address

The address of an author of this data block. If there are multiple authors, _audit_author_address is looped with _audit_author.name.

Aliases

_audit_author_address

_audit_author.name•

The name of an author of this data block. If there are multiple authors, _audit_author.name is looped with _audit_author.address. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s).

Aliases

_audit_author_name

AUDIT_CONFORM

The CATEGORY of data items used describe dictionary versions by which data names in the current data block are conformant.

_audit_conform.dict_location

File name or uniform resource locator (URL) where the conformant data dictionary resides.

Aliases

_audit_conform_dict_location

_audit_conform.dict_name

Name identifying highest-level data dictionary defining data names used in this file.

Aliases

_audit_conform_dict_name

_audit_conform.dict_version

Code for the version of data dictionary defining data names used in this file.

Aliases

_audit_conform_dict_version

AUDIT_CONTACT_AUTHOR

The CATEGORY of data items used for contact author(s) details.

_audit_contact_author.address

The mailing address of the author of the data block to whom correspondence should be addressed.

Aliases

_audit_contact_author_address

_audit_contact_author.email

The electronic mail address of the author of the data block to whom correspondence should be addressed, in a form recognizable to international networks. The format of e-mail addresses is given in Section 3.4, Address Specification, of Internet Message Format, RFC 2822, P. Resnick (Editor), Network Standards Group, April 2001.

Aliases

_audit_contact_author_email

_audit_contact_author.fax

Facsimile telephone number of the author submitting the manuscript and data block. The recommended style is the international dialing prefix, followed by the area code in parentheses, followed by the local number with no spaces. The earlier convention of including the international dialing prefix in parentheses is no longer recommended.

Aliases

_audit_contact_author_fax

_audit_contact_author.name•

The name of the author of the data block to whom correspondence should be addressed. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s).

Aliases

_audit_contact_author_name
_audit_contact_author

_audit_contact_author.phone

Telephone number of author submitting the manuscript and data block. The recommended style is the international dialing prefix, followed by the area code in parentheses, followed by the local number and any extension number prefixed by x, with no spaces. The earlier convention of including the international dialing prefix in parentheses is no longer recommended.

Aliases

_audit_contact_author_phone

The CATEGORY of data items used to record details about the relationships between data blocks in the current CIF.

The value of _audit.block_code associated with a data block in the current file related to the current data block. The special value . may be used to refer to the current data block for completeness.

Aliases

_audit_link_block_code

Description of the relationship of the referenced data block to the current one.

Aliases

_audit_link_block_description

CITATION

Category of items describing literature cited in the publication.

_citation.abstract

Abstract for the citation. This is used most when the citation is extracted from a bibliographic database that contains full text or abstract information.

Aliases

_citation_abstract

_citation.abstract_id_CAS

Chemical Abstracts Service (CAS) abstract identifier.

Aliases

_citation_abstract_id_CAS

_citation.book_id_ISBN

International Standard Book Number (ISBN) for book chap. cited.

Aliases

_citation_book_id_ISBN

_citation.book_publisher

Publisher of the citation; relevant for book chapters.

Aliases

_citation_book_publisher

_citation.book_publisher_city

Location of publisher of the citation; relevant for book chapters.

Aliases

_citation_book_publisher_city

_citation.book_title

Title of the book in which the citation appeared.

Aliases

_citation_book_title

_citation.coordinate_linkage

Code specifies whether this citation is concerned with precisely the set of coordinates given in the data block. If, for instance, the publication described the same structure, but the coordinates had undergone further refinement prior to creation of the data block, the value of this data item would be no.

Possible values(default in bold):
no

citation unrelated to current coordinates

n

abbreviation for "no"

yes

citation related to current coordinates

y

abbreviation for "yes"

Aliases

_citation_coordinate_linkage

_citation.country

Country of publication; for journal articles and book chapters.

Aliases

_citation_country

_citation.database_id_CSD

Identifier (refcode) of the database record in the Cambridge Structural Database containing details of the cited structure.

Aliases

_citation_database_id_CSD

_citation.database_id_Medline

i Medline accession number categorizing a bibliographic entry.

Aliases

_citation_database_id_Medline

_citation.id•

Unique identifier to the CITATION list. A value of primary should be used to indicate the citation that the author(s) consider to be the most pertinent to the contents of the data block. Note that this item need not be a number; it can be any unique identifier.

Aliases

_citation_id

_citation.journal_abbrev

Abbreviated name of the journal cited as given in the Chemical Abstracts Service Source Index.

Aliases

_citation_journal_abbrev

_citation.journal_full

Full name of the journal cited; relevant for journal articles.

Aliases

_citation_journal_full

_citation.journal_id_ASTM

American Society for the Testing of Materials (ASTM) code assigned to the journal cited (also referred to as the CODEN designator of the Chemical Abstracts Service); relevant for journal articles.

Aliases

_citation_journal_id_ASTM

_citation.journal_id_CSD

The Cambridge Structural Database (CSD) code assigned to the journal cited; relevant for journal articles. This is also the system used at the Protein Data Bank (PDB).

Aliases

_citation_journal_id_CSD

_citation.journal_id_ISSN

The International Standard Serial Number (ISSN) code assigned to the journal cited; relevant for journal articles.

Aliases

_citation_journal_id_ISSN

_citation.journal_issue

Issue number of the journal cited; relevant for articles.

Aliases

_citation_journal_issue

_citation.journal_volume

Volume number of the journal cited; relevant for articles.

Aliases

_citation_journal_volume

_citation.language

Language in which the citation appears.

Aliases

_citation_language

_citation.page_first

First page of citation; relevant for articles and book chapters.

Aliases

_citation_page_first

_citation.page_last

Last page of citation; relevant for articles and book chapters.

Aliases

_citation_page_last

_citation.special_details

Special aspects of the relationship of the data block contents to the literature item cited.

Aliases

_citation_special_details
_citation.details

_citation.title

Title of citation; relevant for articles and book chapters.

Aliases

_citation_title

_citation.year

Year of citation; relevant for articles and book chapters.

Aliases

_citation_year

CITATION_AUTHOR

Category of items describing citation author(s) details.

_citation_author.citation_id•

Code identifier in the CITATION data list. The value of must match an identifier specified in the CITATION list.

Aliases

_citation_author_citation_id

_citation_author.name

Name of citation author; relevant for articles and book chapters. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s).

Aliases

_citation_author_name

_citation_author.ordinal•

Ordinal code specifies the order of the author’s name in the list of authors of the citation.

Aliases

_citation_author_ordinal

CITATION_EDITOR

Category of items describing citation editor(s) details.

_citation_editor.citation_id•

Code identifier in the CITATION list. The value must match an identifier specified by _citation.id in the CITATION list.

Aliases

_citation_editor_citation_id

_citation_editor.name

Name of citation editor; relevant for book chapters. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s).

Aliases

_citation_editor
_citation_editor_name

_citation_editor.ordinal•

This data item defines the order of the editor’s name in the list of editors of a citation.

Aliases

_citation_editor_ordinal

COMPUTING

The CATEGORY of data items used to record details of the computer programs used in the crystal structure analysis.

_computing.cell_refinement

Brief description of software used for cell_refinement.

Aliases

_computing_cell_refinement

_computing.diffrn_collection

Description of software used to measure diffraction data.

Aliases

_computing_data_collection
_computing.data_collection

_computing.diffrn_reduction

Description of software used to convert diffraction data to measured structure factors.

Aliases

_computing_data_reduction
_computing.data_reduction

_computing.molecular_graphics

Brief description of software used for molecular_graphics.

Aliases

_computing_molecular_graphics

_computing.publication_material

Brief description of software used for publication_material.

Aliases

_computing_publication_material

_computing.structure_refinement

Brief description of software used for structure_refinement.

Aliases

_computing_structure_refinement

_computing.structure_solution

Brief description of software used for structure_solution.

Aliases

_computing_structure_solution

DATABASE

The CATEGORY of data items recording database deposition.

_database.CSD_history

The history of changes made by the Cambridge Crystallographic Data Centre and incorporated into the Cambridge Structural Database (CSD).

Aliases

_database_CSD_history

_database.journal_ASTM

ASTM CODEN designator for a journal as given in the Chemical Source List maintained by the Chemical Abstracts Service.

Aliases

_database_journal_ASTM

_database.journal_CSD

The journal code used in the Cambridge Structural Database.

Aliases

_database_journal_CSD

DATABASE_CODE

The CATEGORY of data items recording database deposition. These data items are assigned by database managers and should only appear in a CIF if they originate from that source.

_database_code.CAS

Code assigned by the Chemical Abstracts Service.

Aliases

_database_code_CAS
_database.code_CAS

_database_code.COD

Code assigned by Crystallography Open Database (COD).

Aliases

_database_code_COD
_database.code_COD

_database_code.CSD

Code assigned by the Cambridge Structural Database.

Aliases

_database_code_CSD
_database.code_CSD

_database_code.depnum_ccdc_archive

Deposition numbers assigned by the Cambridge Crystallographic Data Centre (CCDC) to files containing structural information archived by the CCDC.

Aliases

_database_code_depnum_ccdc_archive
_database.code_depnum_ccdc_archive

_database_code.depnum_ccdc_fiz

Deposition numbers assigned by the Fachinformationszentrum Karlsruhe (FIZ) to files containing structural information archived by the Cambridge Crystallographic Data Centre (CCDC).

Aliases

_database_code_depnum_ccdc_fiz
_database.code_depnum_ccdc_fiz

_database_code.depnum_ccdc_journal

Deposition numbers assigned by various journals to files containing structural information archived by the Cambridge Crystallographic Data Centre (CCDC).

Aliases

_database_code_depnum_ccdc_journal
_database.code_depnum_ccdc_journal

_database_code.ICSD

Code assigned by the Inorganic Crystal Structure Database.

Aliases

_database_code_ICSD
_database.code_ICSD

_database_code.MDF

Code assigned in the Metals Data File.

Aliases

_database_code_MDF
_database.code_MDF

_database_code.NBS

Code assigned by the NBS (NIST) Crystal Data Database.

Aliases

_database_code_NBS
_database.code_NBS

_database_code.PDB

Code assigned by the Protein Data Base.

Aliases

_database_code_PDB
_database.code_PDB

_database_code.PDF

Code assigned in the Powder Diffraction File.

Aliases

_database_code_PDF
_database.code_PDF

DISPLAY

The CATEGORY of data items used to enumerate the display parameters used in the discipline.

DISPLAY_COLOUR

The CATEGORY of data items used to enumerate the display colour codes used in the discipline.

_display_colour.blue

(Generic definition) Integer value between 0 and 255 giving the intensity of a specific colour component (red, green or blue) for the RBG display colour code.

_display_colour.green

(Generic definition) Integer value between 0 and 255 giving the intensity of a specific colour component (red, green or blue) for the RBG display colour code.

_display_colour.hue•

Colour hue as an enumerated code.

_display_colour.red

(Generic definition) Integer value between 0 and 255 giving the intensity of a specific colour component (red, green or blue) for the RBG display colour code.

_display_colour.RGB

The red-green-blue intensities, bases 256, for each colour code.

JOURNAL

Category of items recording details about the book-keeping by the journal staff when processing a CIF submitted for publication. The creator of a CIF will not normally specify these data items. The data names are not defined in the dictionary because they are for journal use only.

_journal.coden_ASTM

ASTM code assigned to journal.

Aliases

_journal_coden_ASTM

_journal.coden_Cambridge

Cambridge Cryst. Data Centre code assigned to journal.

Aliases

_journal_coden_Cambridge

_journal.data_validation_number

Journal data items are defined by the journal staff.

Aliases

_journal_data_validation_number

_journal.issue

Issue identifier within the journal.

Aliases

_journal_issue

_journal.language

Language of the publication.

Aliases

_journal_language

_journal.name_full

Full name of the journal.

Aliases

_journal_name_full

_journal.page_first

First page of the publication in the journal.

Aliases

_journal_page_first

_journal.page_last

Last page of the publication in the journal.

Aliases

_journal_page_last

_journal.paper_category

Category of the publication in the journal.

Aliases

_journal_paper_category

_journal.paper_doi

DOI of the publication in the journal.

Aliases

_journal_paper_doi

_journal.suppl_publ_number

Number of supplementary publication.

Aliases

_journal_suppl_publ_number

_journal.suppl_publ_pages

Number of pages in the supplementary publication.

Aliases

_journal_suppl_publ_pages

_journal.validation_number

Data validation number assigned to journal.

_journal.volume

Volume number of the publication.

Aliases

_journal_volume

_journal.year

Year of the publication.

Aliases

_journal_year

JOURNAL_COEDITOR

Category of items recording co-editor details.

_journal_coeditor.address

The postal address of the coeditor.

Aliases

_journal_coeditor_address
_journal.coeditor_address

_journal_coeditor.code

The coeditor identifier.

Aliases

_journal_coeditor_code
_journal.coeditor_code

_journal_coeditor.email

The email address of the coeditor.

Aliases

_journal_coeditor_email
_journal.coeditor_email

_journal_coeditor.fax

The fax number of the coeditor.

Aliases

_journal_coeditor_fax
_journal.coeditor_fax

_journal_coeditor.name

The name of the coeditor.

Aliases

_journal_coeditor_name
_journal.coeditor_name

_journal_coeditor.notes

Notes on coeditor interaction wrt this publication.

Aliases

_journal_coeditor_notes
_journal.coeditor_notes

_journal_coeditor.phone

The phone number of the coeditor.

Aliases

_journal_coeditor_phone
_journal.coeditor_phone

JOURNAL_DATE

Category of items recording dates of publication processing.

_journal_date.accepted

Date the publication was accepted.

Aliases

_journal_date_accepted
_journal.date_accepted

_journal_date.from_coeditor

Date the publication recieved from coeditor.

Aliases

_journal_date_from_coeditor
_journal.date_from_coeditor

_journal_date.printers_final

Date the publication last sent to the printers.

Aliases

_journal_date_printers_final
_journal.date_printers_final

_journal_date.printers_first

Date the publication first sent to the printers.

Aliases

_journal_date_printers_first
_journal.date_printers_first

_journal_date.proofs_in

Date the publication proofs recieved.

Aliases

_journal_date_proofs_in
_journal.date_proofs_in

_journal_date.proofs_out

Date the publication proofs sent out.

Aliases

_journal_date_proofs_out
_journal.date_proofs_out

Date completed copyright recieved.

Aliases

_journal_date_recd_copyright
_journal.date_recd_copyright

_journal_date.recd_electronic

Date publication recieved electronically.

Aliases

_journal_date_recd_electronic
_journal.date_recd_electronic

_journal_date.recd_hard_copy

Date publication recieved as hard copy.

Aliases

_journal_date_recd_hard_copy
_journal.date_recd_hard_copy

_journal_date.to_coeditor

Date the publication sent to the coeditor.

Aliases

_journal_date_to_coeditor
_journal.date_to_coeditor

JOURNAL_INDEX

Category of items describing publication indices.

_journal_index.id•

Index number identifier of the JOURNAL_INDEX category.

Aliases

_journal_index_id

_journal_index.subterm

Sub-term index assigned for the publication.

Aliases

_journal_index_subterm

_journal_index.term

Term index assigned for the publication.

Aliases

_journal_index_term

_journal_index.type

Type of index assigned for the publication.

Possible values(default in bold):
O
  1. ???????? formula ????????????

S
  1. ???????? structure description ?????

Aliases

_journal_index_type

JOURNAL_TECHEDITOR

Category of items recording details of the technical editor processing this publication.

_journal_techeditor.address

Postal address of the technical editor for this publication.

Aliases

_journal_techeditor_address
_journal.techeditor_address

_journal_techeditor.code

Code of the technical editor for this publication.

Aliases

_journal_techeditor_code
_journal.techeditor_code

_journal_techeditor.email

Email address of the technical editor for this publication.

Aliases

_journal_techeditor_email
_journal.techeditor_email

_journal_techeditor.fax

Fax number of the technical editor for this publication.

Aliases

_journal_techeditor_fax
_journal.techeditor_fax

_journal_techeditor.name

Name of the technical editor for this publication.

Aliases

_journal_techeditor_name
_journal.techeditor_name

_journal_techeditor.notes

Notes of the technical editor for this publication.

Aliases

_journal_techeditor_notes
_journal.techeditor_notes

_journal_techeditor.phone

Phone number of the technical editor for this publication.

Aliases

_journal_techeditor_phone
_journal.techeditor_phone

PUBL

Data items in the PUBL category are used when submitting a manuscript for publication. They refer either to the paper as a whole, or to specific named elements within a paper (such as the title and abstract, or the Comment and Experimental sections of Acta Crystallographica Section C). The data items in the PUBL_BODY category should be used for the textual content of other submissions. Typically, each journal will supply a list of the specific items it requires in its Notes for Authors.

_publ.contact_letter

A letter submitted to the journal editor by the contact author.

Aliases

_publ_contact_letter

PUBL_AUTHOR

Category of data items recording the author information.

_publ_author.address

The address of a publication author. If there is more than one author, this will be looped with _publ_author_name.

Aliases

_publ_author_address

_publ_author.email

The e-mail address of a publication author. If there is more than one author, this will be looped with _publ_author_name. The format of e-mail addresses is given in Section 3.4, Address Specification, of Internet Message Format, RFC 2822, P. Resnick (Editor), Network Standards Group, April 2001.

Aliases

_publ_author_email

_publ_author.footnote

A footnote accompanying an author’s name in the list of authors of a paper. Typically indicates sabbatical address, additional affiliations or date of decease.

Aliases

_publ_author_footnote

_publ_author.id_iucr

Identifier in the IUCr contact database of a publication author. This identifier may be available from the World Directory of Crystallographers (http://wdc.iucr.org).

Aliases

_publ_author_id_iucr

_publ_author.name•

The name of a publication author. If there are multiple authors, this will be looped with _publ_author.address. The family name(s), followed by a comma and including any dynastic components, precedes the first names or initials.

Aliases

_publ_author_name

_publ_author.phone

Telephone number of the author submitting the manuscript and data block.

The recommended style starts with the international dialing
prefix, followed by the area code in parentheses, followed by the
local number and any extension number prefixed by 'x',
with no spaces. The earlier convention of including
the international dialing prefix in parentheses is no longer
recommended.
Aliases

_publ_author_phone

PUBL_BODY

Data items in the PUBL_BODY category permit labelling of different text sections within the body of a submitted paper. Note that these should not be used in a paper which has a standard format with sections tagged by specific data names (such as in Acta Crystallographica Section C). Typically, each journal will supply a list of the specific items it requires in its Notes for Authors.

_publ_body.contents

A text section of a submitted paper.

Aliases

_publ_body_contents

_publ_body.element

The functional role of the associated text section.

Possible values(default in bold):
section
subsection
subsubsection
appendix
footnote
Aliases

_publ_body_element

_publ_body.format

Enumerated state indicating the appropriate typesetting conventions for accented characters and special symbols in the text section.

Possible values(default in bold):
ascii

no coding for special symbols

cif

CIF convention

latex

LaTeX

rtf

Rich Text Format

sgml

SGML (ISO 8879)

tex

TeX

troff

troff or nroff

Aliases

_publ_body_format

_publ_body.label•

Unigue identifier for each part of the body of the paper.

Aliases

_publ_body_label

_publ_body.title

Title of the associated section of text.

Aliases

_publ_body_title

PUBL_CONTACT_AUTHOR

Category of items describing contact author(s) details.

_publ_contact_author.address

The address of the author submitting the manuscript and data block. This is the person contacted by the journal editorial staff.

Aliases

_publ_contact_author_address
_publ.contact_author_address

_publ_contact_author.email

E-mail address in a form recognizable to international networks. The format of e-mail addresses is given in Section 3.4, Address Specification, of Internet Message Format, RFC 2822, P. Resnick (Editor), Network Standards Group, April 2001.

Aliases

_publ_contact_author_email
_publ.contact_author_email

_publ_contact_author.fax

Facsimile telephone number of the author submitting the manuscript and data block. The recommended style is the international dialing prefix, followed by the area code in parentheses, followed by the local number with no spaces. The earlier convention of including the international dialing prefix in parentheses is no longer recommended.

Aliases

_publ_contact_author_fax
_publ.contact_author_fax

_publ_contact_author.id_iucr

Identifier in the IUCr contact database of the author submitting the manuscript and datablock. This identifier may be available from the World Directory of Crystallographers (http://wdc.iucr.org).

Aliases

_publ_contact_author_id_iucr

_publ_contact_author.name•

The name of the author(s) submitting the manuscript and data block. This is the person contacted by the journal editorial staff.

Aliases

_publ_contact_author_name
_publ.contact_author
_publ_contact_author
_publ.contact_author_name

_publ_contact_author.phone

Telephone number of author submitting the manuscript and data block. The recommended style is the international dialing prefix, followed by the area code in parentheses, followed by the local number and any extension number prefixed by x, with no spaces. The earlier convention of including the international dialing prefix in parentheses is no longer recommended.

Aliases

_publ_contact_author_phone
_publ.contact_author_phone

PUBL_MANUSCRIPT

Category of items describing the publication manuscript.

_publ_manuscript.creation

A description of the wordprocessor package and computer used to create the manuscript stored as publ_manuscript.processed.

Aliases

_publ_manuscript_creation
_publ.manuscript_creation

_publ_manuscript.processed

The full manuscript of a paper (excluding possibly the figures and the tables) output in ASCII characters from a word processor. Information about the generation of this data item must be specified in the data item _publ_manuscript.creation.

Aliases

_publ_manuscript_processed
_publ.manuscript_processed

_publ_manuscript.text

The full manuscript of a paper (excluding figures and possibly the tables) output as standard ASCII text.

Aliases

_publ_manuscript_text
_publ.manuscript_text

PUBL_MANUSCRIPT_INCL_EXTRA

Category of data items that allow the authors of a manuscript to submit for publication data names that should be added to the standard request list employed by journal printing software. Although these fields are primarily intended to identify CIF data items that the author wishes to include in a published paper, they can also be used to identify data names created so that non-CIF items can be included in the publication. Note that *.item names MUST be enclosed in single quotes.

_publ_manuscript_incl_extra.defn

Yes/No flags whether the corresponding data item marked for inclusion in a journal request list is a standard CIF definition or not.

Possible values(default in bold):
yes

include item in journal request list

y

include item in journal request list

no

exclude item in journal request list

n

exclude item in journal request list

Aliases

_publ_manuscript_incl_extra_defn
_publ_manuscript_incl.extra_defn

_publ_manuscript_incl_extra.info

A short note indicating the reason why the author wishes the corresponding data item marked for inclusion in the journal request list to be published.

Aliases

_publ_manuscript_incl_extra_info
_publ_manuscript_incl.extra_info

_publ_manuscript_incl_extra.item•

The data name (i.e. Tag) of a specific data item included in the manuscript which is not normally requested by the journal. The values of this item are the extra data names (which MUST be enclosed in single quotes) that will be added to the journal request list.

Aliases

_publ_manuscript_incl_extra_item
_publ_manuscript_incl.extra_item

PUBL_REQUESTED

CATEGORY of data items that enable the author to make specific requests to the journal office for processing.

_publ_requested.category

The category of paper submitted. For submission to Acta Crystallographica Section C or Acta Crystallographica Section E, ONLY those codes indicated for use with those journals should be used.

Possible values(default in bold):
FA

Full article

FI

Full submission - inorganic (Acta C)

FO

Full submission - organic (Acta C)

FM

Full submission - metal-organic (Acta C)

CI

CIF-access paper - inorganic (Acta C)

CO

CIF-access paper - organic (Acta C)

CM

CIF-access paper - metal-organic (Acta C)

EI

Electronic submission - inorganic (Acta E)

EO

Electronic submission - organic (Acta E)

EM

Electronic submission - metal-organic (Acta E)

AD

Addenda & Errata (Acta C, Acta E)

SC

Short Communication

Aliases

_publ_requested_category
_publ.requested_category

_publ_requested.coeditor_name

The name of the Co-editor whom the authors would like to process the submitted manuscript.

Aliases

_publ_requested_coeditor_name
_publ.requested_coeditor_name

_publ_requested.journal

Name of the journal to which the manuscript is being submitted.

Aliases

_publ_requested_journal
_publ.requested_journal

PUBL_SECTION

Manuscript section data if submitted in parts. see also _publ_manuscript.text and _publ_manuscript.processed. The _publ_section.exptl_prep, _publ_section.exptl_refinement and _publ_section.exptl_solution items are preferred for separating the chemical preparation, refinement and structure solution aspects of the experimental description.

_publ_section.abstract

The abstract of the submitted paper.

Aliases

_publ_section_abstract
_publ.section_abstract

_publ_section.acknowledgements

The acknowledgements section of the submitted paper.

Aliases

_publ_section_acknowledgements
_publ.section_acknowledgements

_publ_section.comment

The comment section of the submitted paper.

Aliases

_publ_section_comment
_publ.section_comment

_publ_section.discussion

The discussion section of the submitted paper.

Aliases

_publ_section_discussion
_publ.section_discussion

_publ_section.experimental

The experimental section of the submitted paper.

Aliases

_publ_section_experimental
_publ.section_experimental

_publ_section.exptl_prep

The experimental preparation section of the submitted paper.

Aliases

_publ_section_exptl_prep
_publ.section_exptl_prep

_publ_section.exptl_refinement

The experimental refinement section of the submitted paper.

Aliases

_publ_section_exptl_refinement
_publ.section_exptl_refinement

_publ_section.exptl_solution

The experimental solution section of the submitted paper.

Aliases

_publ_section_exptl_solution
_publ.section_exptl_solution

_publ_section.figure_captions

The figure captions of the submitted paper.

Aliases

_publ_section_figure_captions
_publ.section_figure_captions

_publ_section.introduction

The introduction section of the submitted paper.

Aliases

_publ_section_introduction
_publ.section_introduction

_publ_section.keywords

The keywords of the submitted paper.

Aliases

_publ_section_keywords
_publ.section_keywords

_publ_section.references

The references section of the submitted paper.

Aliases

_publ_section_references
_publ.section_references

The related literature section of the submitted paper.

Aliases

_publ_section_related_literature
_publ.section_related_literature

_publ_section.synopsis

The synopsis of the submitted paper.

Aliases

_publ_section_synopsis
_publ.section_synopsis

_publ_section.table_legends

The table legends of the submitted paper.

Aliases

_publ_section_table_legends
_publ.section_table_legends

_publ_section.title

The full title of the submitted paper.

Aliases

_publ_section_title
_publ.section_title

_publ_section.title_footnote

Footnote (if any) to the title of the submitted paper.

Aliases

_publ_section_title_footnote
_publ.section_title_footnote

STRUCTURE

The DICTIONARY group encompassing the CORE STRUCTURE data items defined and used with in the Crystallographic Information Framework (CIF).

ATOM

The CATEGORY of data items used to describe atomic information used in crystallographic structure studies.

ATOM_SITE

The CATEGORY of data items used to describe atom site information used in crystallographic structure studies.

_atom_site.adp_type

Code for type of atomic displacement parameters used for the site.

Possible values(default in bold):
Uani

anisotropic Uij

Uiso

isotropic U

Uovl

overall U

Umpe

multipole expansion U

Bani

anisotropic Bij

Biso

isotropic B

Bovl

overall B

Aliases

_atom_site_adp_type
_atom_site_thermal_displace_type
_atom_site.thermal_displace_type

_atom_site.attached_hydrogens

Number of hydrogen atoms attached to the atom at this site excluding any H atoms for which coordinates (measured or calculated) are given.

Aliases

_atom_site_attached_hydrogens

_atom_site.B_equiv_geom_mean

Equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters.

B(equiv) = (B~i~ B~j~ B~k~)^1/3^
B~n~  = the principal components of the orthogonalised B^ij^
The IUCr Commission on Nomenclature recommends against the use
of B for reporting atomic displacement parameters. U, being
directly proportional to B, is preferred.
Aliases

_atom_site_B_equiv_geom_mean

_atom_site.B_equiv_geom_mean_su

Standard Uncertainty value for the Equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters.

Aliases

_atom_site_B_equiv_geom_mean_su
_atom_site.B_equiv_geom_mean_esd

_atom_site.B_iso_or_equiv

Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated from anisotropic temperature factor parameters.

B(equiv) = (1/3) sum~i~[sum~j~(B^ij^ a*~i~ a*~j~ a~i~ a~j~)]
a     = the real-space cell lengths
a*    = the reciprocal-space cell lengths
B^ij^ = 8 pi^2^ U^ij^
Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776.
The IUCr Commission on Nomenclature recommends against the use
of B for reporting atomic displacement parameters. U, being
directly proportional to B, is preferred.
Aliases

_atom_site_B_iso_or_equiv

_atom_site.B_iso_or_equiv_su

Standard Uncertainty value for the Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated from anisotropic temperature factor parameters.

Aliases

_atom_site_B_iso_or_equiv_su
_atom_site.B_iso_or_equiv_esd

_atom_site.calc_attached_atom

The _atom_site.label of the atom site to which the geometry- calculated atom site is attached.

Aliases

_atom_site_calc_attached_atom

_atom_site.calc_flag

A standard code to signal if the site coordinates have been determined from the intensities or calculated from the geometry of surrounding sites, or have been assigned dummy coordinates.

Possible values(default in bold):
d

determined from diffraction measurements

calc

calculated from molecular geometry

c

abbreviation for "calc"

dum

dummy site with meaningless coordinates

Aliases

_atom_site_calc_flag

_atom_site.Cartn_x

(Generic definition) The atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform.axes description.

Aliases

_atom_site_Cartn_x

_atom_site.Cartn_x_su

(Generic definition) Standard uncertainty values of the atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform.axes description.

Aliases

_atom_site_Cartn_x_su
_atom_site.Cartn_x_esd

_atom_site.Cartn_xyz

Vector of Cartesian (orthogonal angstrom) atom site coordinates.

_atom_site.Cartn_y

(Generic definition) The atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform.axes description.

Aliases

_atom_site_Cartn_y

_atom_site.Cartn_y_su

(Generic definition) Standard uncertainty values of the atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform.axes description.

Aliases

_atom_site_Cartn_y_su
_atom_site.Cartn_y_esd

_atom_site.Cartn_z

(Generic definition) The atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform.axes description.

Aliases

_atom_site_Cartn_z

_atom_site.Cartn_z_su

(Generic definition) Standard uncertainty values of the atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform.axes description.

Aliases

_atom_site_Cartn_z_su
_atom_site.Cartn_z_esd

_atom_site.chemical_conn_number

This number links an atom site to the chemical connectivity list. It must match a number specified by _chemical_conn_atom.number.

Aliases

_atom_site_chemical_conn_number

_atom_site.constraints

A description of the constraints applied to parameters at this site during refinement. See also _atom_site.refinement_flags and _refine_ls.number_constraints.

Aliases

_atom_site_constraints

_atom_site.description

A description of special aspects of this site. See also _atom_site.refinement_flags.

Aliases

_atom_site_description
_atom_site.details

_atom_site.disorder_assembly

A code which identifies a cluster of atoms that show long range positional disorder but are locally ordered. Within each such cluster of atoms, _atom_site.disorder_group is used to identify the sites that are simultaneously occupied. This field is only needed if there is more than one cluster of disordered atoms showing independent local order.

Aliases

_atom_site_disorder_assembly

_atom_site.disorder_group

A code that identifies a group of positionally disordered atom sites that are locally simultaneously occupied. Atoms that are positionally disordered over two or more sites (e.g. the H atoms of a methyl group that exists in two orientations) can be assigned to two or more groups. Sites belonging to the same group are simultaneously occupied, but those belonging to different groups are not. A minus prefix (e.g. "-1") is used to indicate sites disordered about a special position.

Aliases

_atom_site_disorder_group

_atom_site.fract_x

(Generic definition) Atom site coordinates as fractions of the cell length values.

Aliases

_atom_site_fract_x

_atom_site.fract_x_su

(Generic definition) Standard uncertainty value of the atom site coordinates as fractions of the cell length values.

Aliases

_atom_site_fract_x_su
_atom_site.fract_x_esd

_atom_site.fract_xyz

Vector of atom site coordinates projected onto the crystal unit cell as fractions of the cell lengths.

_atom_site.fract_y

(Generic definition) Atom site coordinates as fractions of the cell length values.

Aliases

_atom_site_fract_y

_atom_site.fract_y_su

(Generic definition) Standard uncertainty value of the atom site coordinates as fractions of the cell length values.

Aliases

_atom_site_fract_y_su
_atom_site.fract_y_esd

_atom_site.fract_z

(Generic definition) Atom site coordinates as fractions of the cell length values.

Aliases

_atom_site_fract_z

_atom_site.fract_z_su

(Generic definition) Standard uncertainty value of the atom site coordinates as fractions of the cell length values.

Aliases

_atom_site_fract_z_su
_atom_site.fract_z_esd

_atom_site.label•

(Generic definition) This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell. It is made up of components, _atom_site.label_component_0 to *_6, which may be specified as separate data items. Component 0 usually matches one of the specified _atom_type.symbol codes. This is not mandatory if an _atom_site.type_symbol item is included in the atom site list. The _atom_site.type_symbol always takes precedence over an _atom_site.label in the identification of the atom type. The label components 1 to 6 are optional, and normally only components 0 and 1 are used. Note that components 0 and 1 are concatenated, while all other components, if specified, are separated by an underline character. Underline separators are only used if higher-order components exist. If an intermediate component is not used it may be omitted provided the underline separators are inserted. For example the label C233__ggg is acceptable and represents the components C, 233, '', and ggg. Each label may have a different number of components.

Aliases

_atom_site_label
_atom_site.id

_atom_site.label_component_0

(Generic definition) Component_0 is normally a code which matches identically with one of the _atom_type.symbol codes. If this is the case then the rules governing the _atom_type.symbol code apply. If, however, the data item _atom_site.type_symbol is also specified in the atom site list, component 0 need not match this symbol or adhere to any of the _atom_type.symbol rules. Component_1 is referred to as the "atom number". When component 0 is the atom type code, it is used to number the sites with the same atom type. This component code must start with at least one digit which is not followed by a + or - sign (to distinguish it from the component 0 rules). Components_2 to 6 contain the identifier, residue, sequence, asymmetry identifier and alternate codes, respectively. These codes may be composed of any characters except an underline.

Aliases

_atom_site_label_component_0

_atom_site.label_component_1

(Generic definition) See label_component_0 description.

Aliases

_atom_site_label_component_1

_atom_site.label_component_2

(Generic definition) See label_component_0 description.

Aliases

_atom_site_label_component_2

_atom_site.label_component_3

(Generic definition) See label_component_0 description.

Aliases

_atom_site_label_component_3

_atom_site.label_component_4

(Generic definition) See label_component_0 description.

Aliases

_atom_site_label_component_4

_atom_site.label_component_5

(Generic definition) See label_component_0 description.

Aliases

_atom_site_label_component_5

_atom_site.label_component_6

(Generic definition) See label_component_0 description.

Aliases

_atom_site_label_component_6

_atom_site.occupancy

The fraction of the atom type present at this site. The sum of the occupancies of all the atom types at this site may not significantly exceed 1.0 unless it is a dummy site. The value must lie in the 99.97% Gaussian confidence interval -3u =< x =< 1 + 3u. The _enumeration.range of 0.0:1.0 is thus correctly interpreted as meaning (0.0 - 3u) =< x =< (1.0 + 3u).

Aliases

_atom_site_occupancy

_atom_site.occupancy_su

Standard Uncertainty value for the The fraction of the atom type present at this site.

Aliases

_atom_site_occupancy_su
_atom_site.occupancy_esd

_atom_site.refinement_flags

A concatenated series of single-letter codes which indicate the refinement restraints or constraints applied to this site.

Possible values(default in bold):
S

special position constraint on site

G

rigid group refinement of site

R

riding-atom site attached to non-riding atom

D

distance or angle restraint on site

T

thermal displacement constraints

U

Uiso or Uij restraint (rigid bond)

P

partial occupancy constraint

.

no refinement constraints

Aliases

_atom_site_refinement_flags

_atom_site.refinement_flags_adp

A code which indicates the refinement restraints or constraints applied to the atomic displacement parameters of this site.

Possible values(default in bold):
.

no constraints on atomic displacement parameters

T

special-position constraints on atomic displacement parameters

U

Uiso or Uij restraint (rigid bond)

TU

both constraints applied

Aliases

_atom_site_refinement_flags_adp

_atom_site.refinement_flags_occupancy

A code which indicates the refinement restraints or constraints applied to the occupancy of this site.

Possible values(default in bold):
.

no constraints on atomic displacement parameters

T

special-position constraints on atomic displacement parameters

U

Uiso or Uij restraint (rigid bond)

TU

both constraints applied

Aliases

_atom_site_refinement_flags_occupancy

_atom_site.refinement_flags_posn

A code which indicates the refinement restraints or constraints applied to the positional coordinates of this site.

Possible values(default in bold):
.

no constraints on positional coordinates

D

distance or angle restraint on positional coordinates

G

rigid-group refinement of positional coordinates

R

riding-atom site attached to non-riding atom

S

special-position constraint on positional coordinates

DG

combination of the above constraints

DR

combination of the above constraints

DS

combination of the above constraints

GR

combination of the above constraints

GS

combination of the above constraints

RS

combination of the above constraints

DGR

combination of the above constraints

DGS

combination of the above constraints

DRS

combination of the above constraints

GRS

combination of the above constraints

DGRS

combination of the above constraints

Aliases

_atom_site_refinement_flags_posn

_atom_site.restraints

A description of restraints applied to specific parameters at this site during refinement. See also _atom_site.refinement_flags and _refine_ls.number_restraints.

Aliases

_atom_site_restraints

_atom_site.site_symmetry_multiplicity

The number of different sites that are generated by the application of the space-group symmetry to the coordinates given for this site. It is equal to the multiplicity given for this Wyckoff site in International Tables for Cryst. Vol. A (2002). It is equal to the multiplicity of the general position divided by the order of the site symmetry given in _atom_site.site_symmetry_order.

Aliases

_atom_site_site_symmetry_multiplicity
_atom_site_symmetry_multiplicity
_atom_site.symmetry_multiplicity

_atom_site.site_symmetry_order

The number of times application of the crystallographic symmetry to the coordinates for this site generates the same coordinates. That is: multiplicity of the general position ------------------------------------ _atom_site.site_symmetry_multiplicity

Aliases

_atom_site_site_symmetry_order

_atom_site.tensor_beta

The symmetric anisotropic atomic displacement tensor beta[I,J] appears in a structure factor expression as:

t = exp -[ beta11 h h + ............ 2 beta23 k l ]
It is related to the adp matrices U(IJ) and B(IJ) as follows:
t = exp -2pi**2 ( U11    h h a* a* + ...... 2 U23    k l b* c* )
t = exp - 0.25  ( B11    h h a* a* + ...... 2 B23    k l b* c* )

_atom_site.type_symbol

A code to identify the atom specie(s) occupying this site. This code must match a corresponding _atom_type.symbol. The specification of this code is optional if component_0 of the _atom_site.label is used for this purpose. See _atom_type.symbol.

Aliases

_atom_site_type_symbol

_atom_site.U_equiv_geom_mean

Equivalent isotropic atomic displacement parameter, U(equiv), in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters.

U(equiv) = (U~i~ U~j~ U~k~)^1/3^
U~n~ = the principal components of the orthogonalised U^ij^
Aliases

_atom_site_U_equiv_geom_mean

_atom_site.U_equiv_geom_mean_su

Standard uncertainty values (esds) of the U(equiv).

Aliases

_atom_site_U_equiv_geom_mean_su
_atom_site.U_equiv_geom_mean_esd

_atom_site.U_iso_or_equiv

Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, U(equiv), in angstroms squared, calculated from anisotropic atomic displacement parameters.

U(equiv) = (1/3) sum~i~[sum~j~(U^ij^ a*~i~ a*~j~ a~i~ a~j~)]
a  = the real-space cell lengths
a* = the reciprocal-space cell lengths
Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776.
Aliases

_atom_site_U_iso_or_equiv

_atom_site.U_iso_or_equiv_su

Standard uncertainty values (esds) of the U(iso) or U(equiv).

Aliases

_atom_site_U_iso_or_equiv_su
_atom_site.U_iso_or_equiv_esd

_atom_site.Wyckoff_symbol

The Wyckoff symbol (letter) as listed in the space-group section of International Tables for Crystallography, Vol. A (1987).

Aliases

_atom_site_Wyckoff_symbol

ATOM_SITE_ANISO

The CATEGORY of data items used to describe the anisotropic thermal parameters of the atomic sites in a crystal structure.

_atom_site_aniso.B_11

(Generic definition) These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term:

T = exp{-1/4 sumi [ sumj (Bij hi hj a*i a*j) ] }

h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.

The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.

Aliases

_atom_site_aniso_B_11
_atom_site.aniso_B[1][1]
_atom_site_anisotrop.B[1][1]

_atom_site_aniso.B_11_su

(Generic definition) These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Bij calculation.

Aliases

_atom_site_aniso_B_11_su
_atom_site.aniso_B[1][1]_esd
_atom_site_anisotrop.B[1][1]_esd

_atom_site_aniso.B_12

(Generic definition) These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term:

T = exp{-1/4 sumi [ sumj (Bij hi hj a*i a*j) ] }

h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.

The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.

Aliases

_atom_site_aniso_B_12
_atom_site.aniso_B[1][2]
_atom_site_anisotrop.B[1][2]

_atom_site_aniso.B_12_su

(Generic definition) These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Bij calculation.

Aliases

_atom_site_aniso_B_12_su
_atom_site.aniso_B[1][2]_esd
_atom_site_anisotrop.B[1][2]_esd

_atom_site_aniso.B_13

(Generic definition) These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term:

T = exp{-1/4 sumi [ sumj (Bij hi hj a*i a*j) ] }

h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.

The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.

Aliases

_atom_site_aniso_B_13
_atom_site.aniso_B[1][3]
_atom_site_anisotrop.B[1][3]

_atom_site_aniso.B_13_su

(Generic definition) These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Bij calculation.

Aliases

_atom_site_aniso_B_13_su
_atom_site.aniso_B[1][3]_esd
_atom_site_anisotrop.B[1][3]_esd

_atom_site_aniso.B_22

(Generic definition) These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term:

T = exp{-1/4 sumi [ sumj (Bij hi hj a*i a*j) ] }

h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.

The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.

Aliases

_atom_site_aniso_B_22
_atom_site.aniso_B[2][2]
_atom_site_anisotrop.B[2][2]

_atom_site_aniso.B_22_su

(Generic definition) These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Bij calculation.

Aliases

_atom_site_aniso_B_22_su
_atom_site.aniso_B[2][2]_esd
_atom_site_anisotrop.B[2][2]_esd

_atom_site_aniso.B_23

(Generic definition) These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term:

T = exp{-1/4 sumi [ sumj (Bij hi hj a*i a*j) ] }

h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.

The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.

Aliases

_atom_site_aniso_B_23
_atom_site.aniso_B[2][3]
_atom_site_anisotrop.B[2][3]

_atom_site_aniso.B_23_su

(Generic definition) These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Bij calculation.

Aliases

_atom_site_aniso_B_23_su
_atom_site.aniso_B[2][3]_esd
_atom_site_anisotrop.B[2][3]_esd

_atom_site_aniso.B_33

(Generic definition) These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term:

T = exp{-1/4 sumi [ sumj (Bij hi hj a*i a*j) ] }

h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.

The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.

Aliases

_atom_site_aniso_B_33
_atom_site.aniso_B[3][3]
_atom_site_anisotrop.B[3][3]

_atom_site_aniso.B_33_su

(Generic definition) These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Bij calculation.

Aliases

_atom_site_aniso_B_33_su
_atom_site.aniso_B[3][3]_esd
_atom_site_anisotrop.B[3][3]_esd

_atom_site_aniso.label•

Anisotropic atomic displacement parameters are usually looped in a separate list. If this is the case, this code must match the _atom_site_label of the associated atom in the atom coordinate list and conform with the same rules described in _atom_site.label.

Aliases

_atom_site_aniso_label
_atom_site_anisotrop.id

_atom_site_aniso.matrix_B

The symmetric anisotropic atomic displacement matrix B.

_atom_site_aniso.matrix_U

The symmetric anisotropic atomic displacement matrix U.

_atom_site_aniso.ratio

Ratio of the maximum to minimum eigenvalues of the atomic displacement (thermal) ellipsoids.

Aliases

_atom_site_aniso_ratio
_atom_site_anisotrop.ratio
_atom_site.aniso_ratio

_atom_site_aniso.type_symbol

This _atom_type.symbol code links the anisotropic atom parameters to the atom type data associated with this site and must match one of the _atom_type.symbol codes in this list.

Aliases

_atom_site_aniso_type_symbol
_atom_site_anisotrop.type_symbol

_atom_site_aniso.U_11

(Generic definition) These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term:

T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }
h = the Miller indices
a* = the reciprocal-space cell lengths

The unique elements of the real symmetric matrix are entered by row.

Aliases

_atom_site_aniso_U_11
_atom_site.aniso_U[1][1]
_atom_site_anisotrop.U[1][1]

_atom_site_aniso.U_11_su

(Generic definition) These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Uij calculation.

Aliases

_atom_site_aniso_U_11_su
_atom_site.aniso_U[1][1]_esd
_atom_site_anisotrop.U[1][1]_esd

_atom_site_aniso.U_12

(Generic definition) These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term:

T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }
h = the Miller indices
a* = the reciprocal-space cell lengths

The unique elements of the real symmetric matrix are entered by row.

Aliases

_atom_site_aniso_U_12
_atom_site.aniso_U[1][2]
_atom_site_anisotrop.U[1][2]

_atom_site_aniso.U_12_su

(Generic definition) These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Uij calculation.

Aliases

_atom_site_aniso_U_12_su
_atom_site.aniso_U[1][2]_esd
_atom_site_anisotrop.U[1][2]_esd

_atom_site_aniso.U_13

(Generic definition) These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term:

T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }
h = the Miller indices
a* = the reciprocal-space cell lengths

The unique elements of the real symmetric matrix are entered by row.

Aliases

_atom_site_aniso_U_13
_atom_site.aniso_U[1][3]
_atom_site_anisotrop.U[1][3]

_atom_site_aniso.U_13_su

(Generic definition) These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Uij calculation.

Aliases

_atom_site_aniso_U_13_su
_atom_site.aniso_U[1][3]_esd
_atom_site_anisotrop.U[1][3]_esd

_atom_site_aniso.U_22

(Generic definition) These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term:

T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }
h = the Miller indices
a* = the reciprocal-space cell lengths

The unique elements of the real symmetric matrix are entered by row.

Aliases

_atom_site_aniso_U_22
_atom_site.aniso_U[2][2]
_atom_site_anisotrop.U[2][2]

_atom_site_aniso.U_22_su

(Generic definition) These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Uij calculation.

Aliases

_atom_site_aniso_U_22_su
_atom_site.aniso_U[2][2]_esd
_atom_site_anisotrop.U[2][2]_esd

_atom_site_aniso.U_23

(Generic definition) These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term:

T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }
h = the Miller indices
a* = the reciprocal-space cell lengths

The unique elements of the real symmetric matrix are entered by row.

Aliases

_atom_site_aniso_U_23
_atom_site.aniso_U[2][3]
_atom_site_anisotrop.U[2][3]

_atom_site_aniso.U_23_su

(Generic definition) These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Uij calculation.

Aliases

_atom_site_aniso_U_23_su
_atom_site.aniso_U[2][3]_esd
_atom_site_anisotrop.U[2][3]_esd

_atom_site_aniso.U_33

(Generic definition) These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term:

T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }
h = the Miller indices
a* = the reciprocal-space cell lengths

The unique elements of the real symmetric matrix are entered by row.

Aliases

_atom_site_aniso_U_33
_atom_site.aniso_U[3][3]
_atom_site_anisotrop.U[3][3]

_atom_site_aniso.U_33_su

(Generic definition) These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Uij calculation.

Aliases

_atom_site_aniso_U_33_su
_atom_site.aniso_U[3][3]_esd
_atom_site_anisotrop.U[3][3]_esd

ATOM_SITES

The CATEGORY of data items used to describe information which applies to all atom sites in a crystal structure.

_atom_sites.solution_hydrogens

Codes which identify the methods used to locate the initial atom sites. The *_primary code identifies how the first atom sites were determined; the *_secondary code identifies how the remaining non-hydrogen sites were located; and the *_hydrogens code identifies how the hydrogen sites were located.

Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M.,
     Miller, R. and Us\'on, I. (2001). Ab initio phasing.
     In International Tables for Crystallography,
     Vol. F. Crystallography of biological macromolecules,
     edited by M. G. Rossmann and E. Arnold, ch. 16.1.
     Dordrecht: Kluwer Academic Publishers.
Possible values(default in bold):
difmap

difference Fourier map

vecmap

real-space vector search

heavy

heavy-atom method

direct

structure-invariant direct methods

geom

inferred from neighbouring sites

disper

anomalous-dispersion techniques

isomor

isomorphous structure methods

notdet

coordinates were not determined

dual

dual-space method (Sheldrick et al., 2001)

iterative

iterative e.g. charge flipping [Oszl'anyi, G. and S\"uto, A. (2004). Acta Cryst. A60, 134-141]

other

a method not included elsewhere in this list

Aliases

_atom_sites_solution_hydrogens

_atom_sites.solution_primary

Codes which identify the methods used to locate the initial atom sites. The *_primary code identifies how the first atom sites were determined; the *_secondary code identifies how the remaining non-hydrogen sites were located; and the *_hydrogens code identifies how the hydrogen sites were located.

Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M.,
     Miller, R. and Us\'on, I. (2001). Ab initio phasing.
     In International Tables for Crystallography,
     Vol. F. Crystallography of biological macromolecules,
     edited by M. G. Rossmann and E. Arnold, ch. 16.1.
     Dordrecht: Kluwer Academic Publishers.
Possible values(default in bold):
difmap

difference Fourier map

vecmap

real-space vector search

heavy

heavy-atom method

direct

structure-invariant direct methods

geom

inferred from neighbouring sites

disper

anomalous-dispersion techniques

isomor

isomorphous structure methods

notdet

coordinates were not determined

dual

dual-space method (Sheldrick et al., 2001)

iterative

iterative e.g. charge flipping [Oszl'anyi, G. and S\"uto, A. (2004). Acta Cryst. A60, 134-141]

other

a method not included elsewhere in this list

Aliases

_atom_sites_solution_primary

_atom_sites.solution_secondary

Codes which identify the methods used to locate the initial atom sites. The *_primary code identifies how the first atom sites were determined; the *_secondary code identifies how the remaining non-hydrogen sites were located; and the *_hydrogens code identifies how the hydrogen sites were located.

Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M.,
     Miller, R. and Us\'on, I. (2001). Ab initio phasing.
     In International Tables for Crystallography,
     Vol. F. Crystallography of biological macromolecules,
     edited by M. G. Rossmann and E. Arnold, ch. 16.1.
     Dordrecht: Kluwer Academic Publishers.
Possible values(default in bold):
difmap

difference Fourier map

vecmap

real-space vector search

heavy

heavy-atom method

direct

structure-invariant direct methods

geom

inferred from neighbouring sites

disper

anomalous-dispersion techniques

isomor

isomorphous structure methods

notdet

coordinates were not determined

dual

dual-space method (Sheldrick et al., 2001)

iterative

iterative e.g. charge flipping [Oszl'anyi, G. and S\"uto, A. (2004). Acta Cryst. A60, 134-141]

other

a method not included elsewhere in this list

Aliases

_atom_sites_solution_secondary

_atom_sites.special_details

Information about atomic coordinates not coded elsewhere in the CIF.

Aliases

_atom_sites_special_details

ATOM_SITES_CARTN_TRANSFORM

The CATEGORY of data items used to describe the matrix elements used to transform Cartesion coordinates into fractional coordinates of all atom sites in a crystal structure.

_atom_sites_Cartn_transform.axes

Description of the relative alignment of the crystal cell axes to the Cartesian orthogonal axes as applied in the transformation matrix _atom_sites_Cartn_transform.matrix.

Aliases

_atom_sites_Cartn_transform_axes
_atom_sites.Cartn_transform_axes

_atom_sites_Cartn_transform.mat_11

(Generic definition) Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector.

x' |11 12 13| x | 1 | ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 |

The default transformation matrix uses Rollet’s axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.

Aliases

_atom_sites_Cartn_tran_matrix_11
_atom_sites.Cartn_transf_matrix[1][1]

_atom_sites_Cartn_transform.mat_12

(Generic definition) Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector.

x' |11 12 13| x | 1 | ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 |

The default transformation matrix uses Rollet’s axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.

Aliases

_atom_sites_Cartn_tran_matrix_12
_atom_sites.Cartn_transf_matrix[1][2]

_atom_sites_Cartn_transform.mat_13

(Generic definition) Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector.

x' |11 12 13| x | 1 | ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 |

The default transformation matrix uses Rollet’s axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.

Aliases

_atom_sites_Cartn_tran_matrix_13
_atom_sites.Cartn_transf_matrix[1][3]

_atom_sites_Cartn_transform.mat_21

(Generic definition) Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector.

x' |11 12 13| x | 1 | ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 |

The default transformation matrix uses Rollet’s axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.

Aliases

_atom_sites_Cartn_tran_matrix_21
_atom_sites.Cartn_transf_matrix[2][1]

_atom_sites_Cartn_transform.mat_22

(Generic definition) Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector.

x' |11 12 13| x | 1 | ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 |

The default transformation matrix uses Rollet’s axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.

Aliases

_atom_sites_Cartn_tran_matrix_22
_atom_sites.Cartn_transf_matrix[2][2]

_atom_sites_Cartn_transform.mat_23

(Generic definition) Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector.

x' |11 12 13| x | 1 | ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 |

The default transformation matrix uses Rollet’s axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.

Aliases

_atom_sites_Cartn_tran_matrix_23
_atom_sites.Cartn_transf_matrix[2][3]

_atom_sites_Cartn_transform.mat_31

(Generic definition) Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector.

x' |11 12 13| x | 1 | ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 |

The default transformation matrix uses Rollet’s axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.

Aliases

_atom_sites_Cartn_tran_matrix_31
_atom_sites.Cartn_transf_matrix[3][1]

_atom_sites_Cartn_transform.mat_32

(Generic definition) Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector.

x' |11 12 13| x | 1 | ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 |

The default transformation matrix uses Rollet’s axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.

Aliases

_atom_sites_Cartn_tran_matrix_32
_atom_sites.Cartn_transf_matrix[3][2]

_atom_sites_Cartn_transform.mat_33

(Generic definition) Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector.

x' |11 12 13| x | 1 | ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 |

The default transformation matrix uses Rollet’s axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.

Aliases

_atom_sites_Cartn_tran_matrix_33
_atom_sites.Cartn_transf_matrix[3][3]

_atom_sites_Cartn_transform.matrix

Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3 x 1 translation is defined in _atom_sites_Cartn_transform.vector.

  x'                   |11 12 13|     x                  | 1 |
( y' ) Cartesian   =   |21 22 23| * ( y ) fractional  + v| 2 |
  z'                   |31 32 33|     z                  | 3 |
The default transformation matrix uses Rollet's axial
assignments with cell vectors a,b,c aligned with orthogonal
axes X,Y,Z so that c||Z and b in plane YZ.

_atom_sites_Cartn_transform.vec_1

(Generic definition) Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector.

x' |11 12 13| x | 1 | ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 |

The default transformation matrix uses Rollet’s axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.

Aliases

_atom_sites_Cartn_tran_vector_1
_atom_sites.Cartn_transf_vector[1]

_atom_sites_Cartn_transform.vec_2

(Generic definition) Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector.

x' |11 12 13| x | 1 | ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 |

The default transformation matrix uses Rollet’s axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.

Aliases

_atom_sites_Cartn_tran_vector_2
_atom_sites.Cartn_transf_vector[2]

_atom_sites_Cartn_transform.vec_3

(Generic definition) Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector.

x' |11 12 13| x | 1 | ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 |

The default transformation matrix uses Rollet’s axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.

Aliases

_atom_sites_Cartn_tran_vector_3
_atom_sites.Cartn_transf_vector[3]

_atom_sites_Cartn_transform.vector

The 3x1 translation is used with _atom_sites_Cartn_transform.matrix used to transform fractional coordinates to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes.

ATOM_SITES_FRACT_TRANSFORM

The CATEGORY of data items used to describe the matrix elements used to transform Cartesion coordinates into fractional coordinates of all atom sites in a crystal structure.

_atom_sites_fract_transform.axes

Description of the relative alignment of the crystal cell axes to the Cartesian orthogonal axes as applied in the transformation matrix _atom_sites_fract_transform.matrix.

Aliases

_atom_sites_fract_transform_axes
_atom_sites.fract_transform_axes

_atom_sites_fract_transform.mat_11

(Generic definition) Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector.

x' |11 12 13| x | 1 | ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 |

The default transformation matrix uses Rollet’s axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.

Aliases

_atom_sites_fract_tran_matrix_11
_atom_sites.fract_transf_matrix[1][1]

_atom_sites_fract_transform.mat_12

(Generic definition) Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector.

x' |11 12 13| x | 1 | ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 |

The default transformation matrix uses Rollet’s axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.

Aliases

_atom_sites_fract_tran_matrix_12
_atom_sites.fract_transf_matrix[1][2]

_atom_sites_fract_transform.mat_13

(Generic definition) Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector.

x' |11 12 13| x | 1 | ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 |

The default transformation matrix uses Rollet’s axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.

Aliases

_atom_sites_fract_tran_matrix_13
_atom_sites.fract_transf_matrix[1][3]

_atom_sites_fract_transform.mat_21

(Generic definition) Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector.

x' |11 12 13| x | 1 | ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 |

The default transformation matrix uses Rollet’s axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.

Aliases

_atom_sites_fract_tran_matrix_21
_atom_sites.fract_transf_matrix[2][1]

_atom_sites_fract_transform.mat_22

(Generic definition) Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector.

x' |11 12 13| x | 1 | ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 |

The default transformation matrix uses Rollet’s axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.

Aliases

_atom_sites_fract_tran_matrix_22
_atom_sites.fract_transf_matrix[2][2]

_atom_sites_fract_transform.mat_23

(Generic definition) Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector.

x' |11 12 13| x | 1 | ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 |

The default transformation matrix uses Rollet’s axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.

Aliases

_atom_sites_fract_tran_matrix_23
_atom_sites.fract_transf_matrix[2][3]

_atom_sites_fract_transform.mat_31

(Generic definition) Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector.

x' |11 12 13| x | 1 | ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 |

The default transformation matrix uses Rollet’s axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.

Aliases

_atom_sites_fract_tran_matrix_31
_atom_sites.fract_transf_matrix[3][1]

_atom_sites_fract_transform.mat_32

(Generic definition) Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector.

x' |11 12 13| x | 1 | ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 |

The default transformation matrix uses Rollet’s axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.

Aliases

_atom_sites_fract_tran_matrix_32
_atom_sites.fract_transf_matrix[3][2]

_atom_sites_fract_transform.mat_33

(Generic definition) Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector.

x' |11 12 13| x | 1 | ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 |

The default transformation matrix uses Rollet’s axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.

Aliases

_atom_sites_fract_tran_matrix_33
_atom_sites.fract_transf_matrix[3][3]

_atom_sites_fract_transform.matrix

Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3 x 1 translation is defined in _atom_sites_fract_transform.vector.

  x'                   |11 12 13|     x                  | 1 |
( y' )fractional = mat |21 22 23| * ( y ) Cartesian + vec| 2 |
  z'                   |31 32 33|     z                  | 3 |
The default transformation matrix uses Rollet's axial
assignments with cell vectors a,b,c aligned with orthogonal
axes X,Y,Z so that c||Z and b in plane YZ.

_atom_sites_fract_transform.vec_1

(Generic definition) Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector.

x' |11 12 13| x | 1 | ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 |

The default transformation matrix uses Rollet’s axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.

Aliases

_atom_sites_fract_tran_vector_1
_atom_sites.fract_transf_vector[1]

_atom_sites_fract_transform.vec_2

(Generic definition) Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector.

x' |11 12 13| x | 1 | ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 |

The default transformation matrix uses Rollet’s axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.

Aliases

_atom_sites_fract_tran_vector_2
_atom_sites.fract_transf_vector[2]

_atom_sites_fract_transform.vec_3

(Generic definition) Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector.

x' |11 12 13| x | 1 | ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 |

The default transformation matrix uses Rollet’s axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.

Aliases

_atom_sites_fract_tran_vector_3
_atom_sites.fract_transf_vector[3]

_atom_sites_fract_transform.vector

The 3x1 translation is used with _atom_sites_fract_transform.matrix used to transform Cartesian coordinates to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes.

ATOM_TYPE

The CATEGORY of data items used to describe atomic type information used in crystallographic structure studies.

_atom_type.analytical_mass_percent

Mass percentage of this atom type derived from chemical analysis.

Aliases

atom_type_analytical_mass%
atom_type.analytical_mass%

_atom_type.atomic_mass

Mass of this atom type.

_atom_type.atomic_number

Atomic number of this atom type.

_atom_type.description

A description of the atom(s) designated by this atom type. In most cases this will be the element name and oxidation state of a single atom species. For disordered or nonstoichiometric structures it will describe a combination of atom species.

Aliases

_atom_type_description

_atom_type.display_colour

The display colour assigned to this atom type. Note that the possible colours are enumerated in the display_colour list category of items.

_atom_type.electron_count

Number of electrons in this atom type.

_atom_type.element_symbol

Element symbol for of this atom type. The default value is extracted from the ion-to-element enumeration_default list using the index value of atom_type.symbol.

_atom_type.key

Value is a unique key to a set of ATOM_TYPE items in a looped list.

_atom_type.number_in_cell

Total number of atoms of this atom type in the unit cell.

Aliases

_atom_type_number_in_cell

_atom_type.oxidation_number

Formal oxidation state of this atom type in the structure.

Aliases

_atom_type_oxidation_number

_atom_type.radius_bond

The effective intra-molecular bonding radius of this atom type.

Aliases

_atom_type_radius_bond

_atom_type.radius_contact

The effective inter-molecular bonding radius of this atom type.

Aliases

_atom_type_radius_contact

_atom_type.symbol•

The identity of the atom specie(s) representing this atom type. Normally this code is the element symbol followed by the charge if there is one. The symbol may be composed of any character except an underline or a blank, with the proviso that digits designate an oxidation state and must be followed by a + or - character.

Aliases

_atom_type_symbol

ATOM_TYPE_SCAT

The CATEGORY of data items used to describe atomic scattering information used in crystallographic structure studies.

_atom_type_scat.Cromer_Mann_a1

(Generic definition) The set of data items used to define Cromer-Mann coefficients for generation of X-ray scattering factors.

Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B or International Tables for Crystallography, Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5

Aliases

_atom_type_scat_Cromer_Mann_a1
_atom_type.scat_Cromer_Mann_a1

_atom_type_scat.Cromer_Mann_a2

(Generic definition) The set of data items used to define Cromer-Mann coefficients for generation of X-ray scattering factors.

Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B or International Tables for Crystallography, Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5

Aliases

_atom_type_scat_Cromer_Mann_a2
_atom_type.scat_Cromer_Mann_a2

_atom_type_scat.Cromer_Mann_a3

(Generic definition) The set of data items used to define Cromer-Mann coefficients for generation of X-ray scattering factors.

Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B or International Tables for Crystallography, Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5

Aliases

_atom_type_scat_Cromer_Mann_a3
_atom_type.scat_Cromer_Mann_a3

_atom_type_scat.Cromer_Mann_a4

(Generic definition) The set of data items used to define Cromer-Mann coefficients for generation of X-ray scattering factors.

Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B or International Tables for Crystallography, Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5

Aliases

_atom_type_scat_Cromer_Mann_a4
_atom_type.scat_Cromer_Mann_a4

_atom_type_scat.Cromer_Mann_b1

(Generic definition) The set of data items used to define Cromer-Mann coefficients for generation of X-ray scattering factors.

Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B or International Tables for Crystallography, Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5

Aliases

_atom_type_scat_Cromer_Mann_b1
_atom_type.scat_Cromer_Mann_b1

_atom_type_scat.Cromer_Mann_b2

(Generic definition) The set of data items used to define Cromer-Mann coefficients for generation of X-ray scattering factors.

Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B or International Tables for Crystallography, Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5

Aliases

_atom_type_scat_Cromer_Mann_b2
_atom_type.scat_Cromer_Mann_b2

_atom_type_scat.Cromer_Mann_b3

(Generic definition) The set of data items used to define Cromer-Mann coefficients for generation of X-ray scattering factors.

Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B or International Tables for Crystallography, Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5

Aliases

_atom_type_scat_Cromer_Mann_b3
_atom_type.scat_Cromer_Mann_b3

_atom_type_scat.Cromer_Mann_b4

(Generic definition) The set of data items used to define Cromer-Mann coefficients for generation of X-ray scattering factors.

Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B or International Tables for Crystallography, Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5

Aliases

_atom_type_scat_Cromer_Mann_b4
_atom_type.scat_Cromer_Mann_b4

_atom_type_scat.Cromer_Mann_c

(Generic definition) The set of data items used to define Cromer-Mann coefficients for generation of X-ray scattering factors.

Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B or International Tables for Crystallography, Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5

Aliases

_atom_type_scat_Cromer_Mann_c
_atom_type.scat_Cromer_Mann_c

_atom_type_scat.Cromer_Mann_coeffs

The set of Cromer-Mann coefficients for generating X-ray scattering factors. [ a1, b1, a2, b2, a3, b3, a4, b4, c] Ref: International Tables for Crystallography, Vol. C (1991) Table 6.1.1.4

_atom_type_scat.dispersion

The anomalous dispersion scattering factor in its complex form for this atom type and radiation by _diffrn_radiation_wavelength.value

_atom_type_scat.dispersion_imag

The imaginary component of the anomalous dispersion scattering factors for this atom type and radiation by _diffrn_radiation_wavelength.value

Aliases

_atom_type_scat_dispersion_imag
_atom_type.scat_dispersion_imag

_atom_type_scat.dispersion_imag_cu

The imaginary component of the anomalous dispersion scattering factors for this atom type and Cu K alpha radiation

_atom_type_scat.dispersion_imag_mo

The imaginary component of the anomalous dispersion scattering factors for this atom type and Mo K alpha radiation

_atom_type_scat.dispersion_real

The real component of the anomalous dispersion scattering factors for this atom type and radiation by _diffrn_radiation_wavelength.value

Aliases

_atom_type_scat_dispersion_real
_atom_type.scat_dispersion_real

_atom_type_scat.dispersion_real_cu

The real component of the anomalous dispersion scattering factors for this atom type and Cu K alpha radiation

_atom_type_scat.dispersion_real_mo

The real component of the anomalous dispersion scattering factors for this atom type and Mo K alpha radiation

_atom_type_scat.dispersion_source

Reference to source of real and imaginary dispersion corrections for scattering factors used for this atom type.

Aliases

_atom_type_scat_dispersion_source
_atom_type.scat_dispersion_source

_atom_type_scat.hi_ang_Fox_c0

(Generic definition) The set of data items used to define Fox et al. coefficients for generation of high angle (s >2.0) X-ray scattering factors.

Ref: International Tables for Crystallography, Vol. C (1991) Table 6.1.1.5

_atom_type_scat.hi_ang_Fox_c1

(Generic definition) The set of data items used to define Fox et al. coefficients for generation of high angle (s >2.0) X-ray scattering factors.

Ref: International Tables for Crystallography, Vol. C (1991) Table 6.1.1.5

_atom_type_scat.hi_ang_Fox_c2

(Generic definition) The set of data items used to define Fox et al. coefficients for generation of high angle (s >2.0) X-ray scattering factors.

Ref: International Tables for Crystallography, Vol. C (1991) Table 6.1.1.5

_atom_type_scat.hi_ang_Fox_c3

(Generic definition) The set of data items used to define Fox et al. coefficients for generation of high angle (s >2.0) X-ray scattering factors.

Ref: International Tables for Crystallography, Vol. C (1991) Table 6.1.1.5

_atom_type_scat.hi_ang_Fox_coeffs

The set of Fox et al. coefficients for generating high angle X-ray scattering factors. [ c0, c1, c2, c3 ] Ref: International Tables for Crystallography, Vol. C (1991) Table 6.1.1.5

_atom_type_scat.length_neutron

The bound coherent scattering length for the atom type at the isotopic composition used for the diffraction experiment.

Aliases

_atom_type_scat_length_neutron
_atom_type.scat_length_neutron

_atom_type_scat.source

Reference to source of scattering factors used for this atom type.

Aliases

_atom_type_scat_source
_atom_type.scat_source

_atom_type_scat.symbol•

The identity of the atom specie(s) representing this atom type. See _atom_type.symbol for further details.

Aliases

_atom_type_scat_symbol

_atom_type_scat.versus_stol_list

List of scattering factors as a function of sin theta on lambda. List has the form [<stol value>:'<scatfac>', ….] in increments of 0.01, increasing from 0.0.

Aliases

_atom_type_scat_versus_stol_list
_atom_type.scat_versus_stol_list

REFINE

The CATEGORY of data items used to specify information about the refinement of the structural model.

_refine.special_details

Details of the refinement not specified by other data items.

Aliases

_refine_special_details
_refine.details

REFINE_DIFF

The CATEGORY of data items which specify the electron density limits in a difference Fourier map after the structure has been refined. The rms value is with respect to the arithmetic mean density, and is derived from summations over each grid point in the asymmetric unit of the cell.

_refine_diff.density_max

Maximum density value in a difference Fourier map.

Aliases

_refine_diff_density_max
_refine.diff_density_max

_refine_diff.density_max_su

Standard Uncertainty of the Maximum density value in a difference Fourier map.

Aliases

_refine_diff_density_max_su
_refine.diff_density_max_esd

_refine_diff.density_min

Miniumum density value in a difference Fourier map.

Aliases

_refine_diff_density_min
_refine.diff_density_min

_refine_diff.density_min_su

Standard Uncertainty of the Miniumum density value in a difference Fourier map.

Aliases

_refine_diff_density_min_su
_refine.diff_density_min_esd

_refine_diff.density_rms

Root mean square density value in a difference Fourier map. This value is measured with respect to the arithmetic mean density and is derived from summations over each grid point in the asymmetric unit of the cell. This quantity is useful for assessing the significance of *_min and *_max values, and also for defining suitable contour levels.

Aliases

_refine_diff_density_rms
_refine.diff_density_rms

_refine_diff.density_rms_su

Standard Uncertainty of the Root mean square density value in a difference Fourier map.

Aliases

_refine_diff_density_rms_su
_refine.diff_density_rms_esd

REFINE_LS

The CATEGORY of data items used to specify information about the refinement of the structural model.

_refine_ls.abs_structure_details

Details on the absolute structure and how it was determined.

Aliases

_refine_ls_abs_structure_details
_refine.ls_abs_structure_details

_refine_ls.abs_structure_Flack

The measure of absolute structure as defined by Flack (1983). For centrosymmetric structures, the only permitted value, if the data name is present, is inapplicable, represented by . . For noncentrosymmetric structures, the value must lie in the 99.97% Gaussian confidence interval -3u =< x =< 1 + 3u and a standard uncertainty (e.s.d.) u must be supplied. The _enumeration.range of 0.0:1.0 is correctly interpreted as meaning (0.0 - 3u) =< x =< (1.0 + 3u). Ref: Flack, H. D. (1983). Acta Cryst. A39, 876-881.

Aliases

_refine_ls_abs_structure_Flack
_refine.ls_abs_structure_Flack

_refine_ls.abs_structure_Flack_su

Standard Uncertainty of the The measure of absolute structure as defined by Flack (1983).

Aliases

_refine_ls_abs_structure_Flack_su
_refine.ls_abs_structure_Flack_esd

_refine_ls.abs_structure_Rogers

The measure of absolute structure as defined by Rogers (1981). The value must lie in the 99.97% Gaussian confidence interval -1 -3u =< \h =< 1 + 3u and a standard uncertainty (e.s.d.) u must be supplied. The _enumeration.range of -1.0:1.0 is correctly interpreted as meaning (-1.0 - 3u) =< \h =< (1.0 + 3u). Ref: Rogers, D. (1981). Acta Cryst. A37, 734-741.

Aliases

_refine_ls_abs_structure_Rogers
_refine.ls_abs_structure_Rogers

_refine_ls.abs_structure_Rogers_su

Standard Uncertainty of the The measure of absolute structure as defined by Rogers (1981).

Aliases

_refine_ls_abs_structure_Rogers_su
_refine.ls_abs_structure_Rogers_esd

_refine_ls.d_res_high

Highest resolution for the reflections used in refinement. This corresponds to the smallest interpanar d value.

Aliases

_refine_ls_d_res_high
_refine.ls_d_res_high

_refine_ls.d_res_low

Lowest resolution for the reflections used in refinement. This corresponds to the largest interpanar d value.

Aliases

_refine_ls_d_res_low
_refine.ls_d_res_low

_refine_ls.extinction_coef

The extinction coefficient used to calculate the correction factor applied to the structure-factor data. The nature of the extinction coefficient is given in the definitions of _refine_ls.extinction_expression and _refine_ls.extinction_method. For the Zachariasen method it is the r* value; for the Becker-Coppens type 1 isotropic method it is the g value. For Becker-Coppens type 2 isotropic corrections it is the rho value. Note that the magnitude of these values is usually of the order of 10000. Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-147, 148-153. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. Larson, A. C. (1967). Acta Cryst. 23, 664-665.

Aliases

_refine_ls_extinction_coef
_refine.ls_extinction_coef

_refine_ls.extinction_coef_su

Standard Uncertainty of the extinction coefficient

Aliases

_refine_ls_extinction_coef_su
_refine.ls_extinction_coef_esd

_refine_ls.extinction_expression

Description of or reference to the extinction-correction equation used to apply the data item _refine_ls.extinction_coef. This information should be sufficient to reproduce the extinction- correction factors applied to the structure factors.

Aliases

_refine_ls_extinction_expression
_refine.ls_extinction_expression

_refine_ls.extinction_method

Description of the extinction correction method applied with the data item _refine_ls.extinction_coef. This description should include information about the correction method, either Becker- Coppens or Zachariasen. The latter is sometimes referred to as the Larson method even though it employs Zachariasen’s formula.

The Becker-Coppens procedure is referred to as 'type 1' when
correcting secondary extinction dominated by the mosaic spread;
as 'type 2' when secondary extinction is dominated by particle
size and includes a primary extinction component; and as 'mixed'
when there are types 1 and 2.
For the Becker-Coppens method it is also necessary to set the
mosaic distribution as either 'Gaussian' or 'Lorentzian'; and the
nature of the extinction as 'isotropic' or 'anisotropic'. Note
that if either the 'mixed' or 'anisotropic' corrections are applied
the multiple coefficients cannot be contained in the
_refine_ls.extinction_coef and must be listed in *.special_details.
Ref:  Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-153.
      Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564.
      Larson, A. C. (1967). Acta Cryst. 23, 664-665.
Aliases

_refine_ls_extinction_method
_refine.ls_extinction_method

_refine_ls.F_calc_details

Details concerning the evaluation of the structure factors using the expression given in _refine_ls.F_calc_formula.

Aliases

_refine_ls_F_calc_details

_refine_ls.F_calc_formula

Analytical expression used to calculate the structure factors.

Aliases

_refine_ls_F_calc_formula

_refine_ls.F_calc_precision

Estimate of the precision resulting from the numerical approximations made during the evaluation of the structure factors using the expression _refine_ls.F_calc_formula following the method outlined in _refine_ls.F_calc_details.

Aliases

_refine_ls_F_calc_precision

_refine_ls.goodness_of_fit_all

Least-squares goodness-of-fit parameter S for all reflections after the final cycle of refinement. Ideally, account should be taken of parameters restrained in the least squares.

    {  sum { w [ Y(meas) - Y(calc) ]^2^ }  }^1/2^
S = { ------------------------------------ }
    {            Nref - Nparam             }
Y(meas) = the measured coefficients
          (see _refine_ls.structure_factor_coef)
Y(calc) = the calculated coefficients
          (see _refine_ls.structure_factor_coef)
w       = the least-squares reflection weight
          [1/(u^2^)]
u       = standard uncertainty
Nref   = the number of reflections used in the refinement
Nparam = the number of refined parameters
and the sum is taken over the specified reflections
Aliases

_refine_ls_goodness_of_fit_all
_refine.ls_goodness_of_fit_all

_refine_ls.goodness_of_fit_all_su

Standard Uncertainty of the Least-squares goodness-of-fit parameter S for all reflections after the final cycle of refinement.

Aliases

_refine_ls_goodness_of_fit_all_su
_refine.ls_goodness_of_fit_all_esd

_refine_ls.goodness_of_fit_gt

Least-squares goodness-of-fit parameter S for significantly intense reflections, (i.e. observed reflections with values greater-than the threshold set in _reflns.threshold_expression), after the final cycle. Ideally, account should be taken of parameters restrained in the least-squares refinement.

    {  sum { w [ Y(meas_gt) - Y(calc) ]^2^ }  }^1/2^
S = { --------------------------------------- }
    {           Nref - Nparam                 }
Y(meas_gt)  = the 'observed' coefficients
          (see _refine_ls.structure_factor_coef)
Y(calc)     = the calculated coefficients
          (see _refine_ls.structure_factor_coef)
w       = the least-squares reflection weight
          [1/(u^2^)]
u       = standard uncertainty
Nref   = the number of reflections used in the refinement
Nparam = the number of refined parameters
and the sum is taken over the specified reflections
Aliases

_refine_ls_goodness_of_fit_gt
_refine_ls_goodness_of_fit_obs
_refine.ls_goodness_of_fit_obs
_refine.ls_goodness_of_fit_gt

_refine_ls.goodness_of_fit_gt_su

Standard Uncertainty of the Least-squares goodness-of-fit parameter S for gt reflections after the final cycle of refinement.

Aliases

_refine_ls_goodness_of_fit_gt_su
_refine.ls_goodness_of_fit_gt_esd
_refine.ls_goodness_of_fit_obs_esd

_refine_ls.goodness_of_fit_ref

Least-squares goodness-of-fit parameter S for those reflections included in the final cycle of refinement. Account should be taken of restrained parameters.

    {  sum { w [ Y(meas) - Y(calc) ]^2^ }  }^1/2^
S = { ------------------------------------ }
    {            Nref - Nparam             }
Y(meas) = the measured coefficients
          (see _refine_ls.structure_factor_coef)
Y(calc) = the calculated coefficients
          (see _refine_ls.structure_factor_coef)
w       = the least-squares reflection weight
          [1/(u^2^)]
u       = standard uncertainty
Nref   = the number of reflections used in the refinement
Nparam = the number of refined parameters
and the sum is taken over the specified reflections
Aliases

_refine_ls_goodness_of_fit_ref
_refine.ls_goodness_of_fit_ref

_refine_ls.hydrogen_treatment

Code identifying how hydrogen atoms were treated in the refinement.

Possible values(default in bold):
refall

refined all H-atom parameters

refxyz

refined H-atom coordinates only

refU

refined H-atom Us only

noref

no refinement of H-atom parameters

constr

H-atom parameters constrained

hetero

H-atom parameters constrained for H on C, all H-atom parameters refined for H on heteroatoms

heteroxyz

H-atom parameters constrained for H on C, refined H-atom coordinates only for H on heteroatoms

heteroU

H-atom parameters constrained for H on C, refined H-atom U’s only for H on heteroatoms

heteronoref

H-atom parameters constrained for H on C, no refinement of H-atom parameters for H on heteroatoms

hetero-mixed

H-atom parameters constrained for H on C and some heteroatoms, all H-atom parameters refined for H on remaining heteroatoms

heteroxyz-mixed

H-atom parameters constrained for H on C and some heteroatoms, refined H-atom coordinates only for H on remaining heteroatoms

heteroU-mixed

H-atom parameters constrained for H on C and some heteroatoms, refined H-atom U’s only for H on remaining heteroatoms

heteronoref-mixed

H-atom parameters constrained for H on C and some heteroatoms, no refinement of H-atom parameters for H on remaining heteroatoms

mixed

some constrained, some independent

undef

H-atom parameters not defined

Aliases

_refine_ls_hydrogen_treatment
_refine.ls_hydrogen_treatment

_refine_ls.matrix_type

Code identifying the matrix type used for least-squares derivatives.

Possible values(default in bold):
full

full

fullcycle

full with fixed elements per cycle

atomblock

block diagonal per atom

userblock

user-defined blocks

diagonal

diagonal elements only

sparse

selected elements only

Aliases

_refine_ls_matrix_type
_refine.ls_matrix_type

_refine_ls.number_constraints

Number of constrained (non-refined or dependent) parameters in the least-squares process. These may be due to symmetry or any other constraint process (e.g. rigid-body refinement). See also _atom_site.constraints and _atom_site.refinement_flags. A general description of constraints may appear in _refine.special_details.

Aliases

_refine_ls_number_constraints
_refine.ls_number_constraints

_refine_ls.number_parameters

Number of parameters refined in the least-squares process. If possible this number should include the restrained parameters. The restrained parameters are distinct from the constrained parameters (where one or more parameters are linearly dependent on the refined value of another). Least-squares restraints often depend on geometry or energy considerations and this makes their direct contribution to this number, and to the goodness-of-fit calculation, difficult to assess.

Aliases

_refine_ls_number_parameters
_refine.ls_number_parameters

_refine_ls.number_reflns

Number of unique reflections used in the least-squares refinement.

Aliases

_refine_ls_number_reflns
_refine.ls_number_reflns_all

_refine_ls.number_reflns_gt

The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion.

Aliases

_refine_ls_number_reflns_gt
_refine.ls_number_reflns_obs

_refine_ls.number_restraints

Number of restrained parameters in the least-squares refinement. These parameters do not directly dependent on another refined parameter. Often restrained parameters involve geometry or energy dependencies. See also _atom_site.constraints and _atom_site.refinement_flags. A description of refinement constraints may appear in _refine.special_details.

Aliases

_refine_ls_number_restraints
_refine.ls_number_restraints

_refine_ls.R_factor_all

Residual factor for all reflections satisfying the resolution limits specified by _refine_ls.d_res_high and _refine_ls.d_res_low. This is the conventional R factor. See also wR factor definitions.

    sum | F(meas) - F(calc) |
R = ------------------------
          sum | F(meas) |
F(meas) = the measured structure-factor amplitudes
F(calc) = the calculated structure-factor amplitudes
and the sum is taken over the specified reflections
Aliases

_refine_ls_R_factor_all
_refine.ls_R_factor_all

_refine_ls.R_factor_gt

Residual factor for the reflections judged significantly intense (see _reflns.number_gt and _reflns.threshold_expression) and included in the refinement. The reflections also satisfy the resolution limits specified by _refine_ls.d_res_high and _refine_ls.d_res_low. This is the conventional R factor.

    sum | F(meas_gt) - F(calc) |
R = -----------------------------
          sum | F(meas_gt) |
F(meas_gt) = the 'observed' structure-factor amplitudes
F(calc)    = the calculated structure-factor amplitudes
and the sum is taken over the specified reflections
Aliases

_refine_ls_R_factor_obs
_refine_ls_R_factor_gt
_refine.ls_R_factor_obs
_refine.ls_R_factor_gt

_refine_ls.R_Fsqd_factor

Residual factor R(Fsqd), calculated on the squared amplitudes of the measured and calculated structure factors, for significantly intense reflections (satisfying _reflns.threshold_expression) and included in the refinement. The reflections also satisfy the resolution limits specified by _refine_ls.d_res_high and _refine_ls.d_res_low.

           sum | F(meas_gt)^2^ - F(calc)^2^ |
R(Fsqd) = ------------------------------------
                   sum F(meas_gt)^2^
F(meas_gt)^2^ = squares of the 'observed' structure-factor
F(calc)^2^    = squares of the calculated structure-factor
and the sum is taken over the specified reflections
Aliases

_refine_ls_R_Fsqd_factor
_refine.ls_R_Fsqd_factor_obs

_refine_ls.R_I_factor

Residual factor R(I) for significantly intense reflections (satisfying _reflns.threshold_expression) and included in the refinement. This is most often calculated in Rietveld refinements of powder data, where it is referred to as RB or RBragg.

        sum | I(meas_gt) - I(calc) |
R(I) =  -----------------------------
               sum | I(meas_gt) |
I(meas_gt) = the net 'observed' intensities
I(calc)    = the net calculated intensities
and the sum is taken over the specified reflections
Aliases

_refine_ls_R_I_factor
_refine.ls_R_I_factor_obs

_refine_ls.restrained_S_all

Least-squares goodness-of-fit parameter S' for all reflections after the final cycle of least squares. This parameter explicitly includes the restraints applied in the least-squares process. See also _refine_ls.goodness_of_fit_all definition.

     {sum { w [ Y(meas) - Y(calc) ]^2^ }                  }^1/2^
     {         + sum~r~ { w~r~ [ P(calc) - P(targ) ]^2^ } }
S' = { -------------------------------------------------- }
     {            N~ref~ + N~restr~ - N~param~            }
Y(meas)  = the measured coefficients
           (see _refine_ls.structure_factor_coef)
Y(calc)  = the calculated coefficients
           (see _refine_ls.structure_factor_coef)
w        = the least-squares reflection weight
           [1/square of standard uncertainty (e.s.d.)]
P(calc)  = the calculated restraint values
P(targ)  = the target restraint values
w~r~     = the restraint weight
N~ref~   = the number of reflections used in the refinement
         (see _refine_ls.number_reflns)
N~restr~ = the number of restraints
         (see _refine_ls.number_restraints)
N~param~ = the number of refined parameters
         (see _refine_ls.number_parameters)
sum     is taken over the specified reflections
sum~r~  is taken over the restraints
Aliases

_refine_ls_restrained_S_all
_refine.ls_restrained_S_all

_refine_ls.restrained_S_gt

Least-squares goodness-of-fit parameter S' for significantly intense reflections (satisfying _reflns.threshold_expression) after the final cycle of least squares. This parameter explicitly includes the restraints applied. The expression for S' is given in _refine_ls.restrained_S_all.

     {sum { w [ Y(meas_gt) - Y(calc) ]^2^ }               }^1/2^
     {         + sum~r~ { w~r~ [ P(calc) - P(targ) ]^2^ } }
S' = { -------------------------------------------------- }
     {            N~ref~ + N~restr~ - N~param~            }
Y(meas_gt) = the 'observed' coefficients
           (see _refine_ls.structure_factor_coef)
Y(calc)    = the calculated coefficients
           (see _refine_ls.structure_factor_coef)
w        = the least-squares reflection weight
           [1/square of standard uncertainty (e.s.d.)]
P(calc)  = the calculated restraint values
P(targ)  = the target restraint values
w~r~     = the restraint weight
N~ref~   = the number of reflections used in the refinement
         (see _refine_ls.number_reflns)
N~restr~ = the number of restraints
         (see _refine_ls.number_restraints)
N~param~ = the number of refined parameters
         (see _refine_ls.number_parameters)
sum     is taken over the specified reflections
sum~r~  is taken over the restraints
Aliases

_refine_ls_restrained_S_obs
_refine_ls_restrained_S_gt
_refine.ls_restrained_S_obs

_refine_ls.shift_over_su_max

The largest ratio of the final least-squares parameter shift to the final standard uncertainty (s.u., formerly described as estimated standard deviation, e.s.d.).

Aliases

_refine_ls_shift_over_su_max
_refine.ls_shift_over_esd_max
_refine.ls_shift_over_su_max
_refine_ls_shift/su_max
_refine_ls_shift/esd_max

_refine_ls.shift_over_su_max_lt

Upper limit for the largest ratio of the final l-s parameter shift divided by the final standard uncertainty. This item is used when the largest value of the shift divided by the final standard uncertainty is too small to measure.

Aliases

_refine_ls_shift/su_max_lt
_refine.ls_shift_over_su_max_lt

_refine_ls.shift_over_su_mean

The average ratio of the final least-squares parameter shift to the final standard uncertainty (s.u., formerly described as estimated standard deviation, e.s.d.).

Aliases

_refine_ls_shift_over_su_mean
_refine.ls_shift_over_esd_mean
_refine.ls_shift_over_su_mean
_refine_ls_shift/su_mean
_refine_ls_shift/esd_mean

_refine_ls.shift_over_su_mean_lt

Upper limit for the average ratio of the final l-s parameter shift divided by the final standard uncertainty. This item is used when the average value of the shift divided by the final standard uncertainty is too small to measure.

Aliases

_refine_ls_shift/su_mean_lt
_refine.ls_shift_over_su_mean_lt

_refine_ls.structure_factor_coef

Structure-factor coefficient used in the least-squares process.

Possible values(default in bold):
F

structure factor magnitude

Fsqd

structure factor squared

Inet

net intensity

Aliases

_refine_ls_structure_factor_coef
_refine.ls_structure_factor_coef

_refine_ls.weighting_details

Description of special aspects of the weighting scheme used in the least-squares refinement. Used to describe the weighting when the value of _refine_ls.weighting_scheme is specified as calc.

Aliases

_refine_ls_weighting_details
_refine.ls_weighting_details

_refine_ls.weighting_scheme

General description of the weighting scheme used in the least-squares. An enumerated code should be contained in this description.

Possible values(default in bold):
sigma

based on measured s.u.'s

unit

unit or no weights applied

calc

calculated weights applied

Aliases

_refine_ls_weighting_scheme
_refine.ls_weighting_scheme

_refine_ls.wR_factor_all

Weighted residual factors for all reflections satisfying the resolution limits specified by _refine_ls.d_res_high and _refine_ls.d_res_low. See also the _refine_ls.R_factor_all definition.

     ( sum w [ Y(meas) - Y(calc) ]^2^ )^1/2^
wR = ( ------------------------------ )
     (         sum w Y(meas)^2^       )
Y(meas) = the measured   amplitude _refine_ls.structure_factor_coef
Y(calc) = the calculated amplitude _refine_ls.structure_factor_coef
w       = the least-squares weight
and the sum is taken over the specified reflections
Aliases

_refine_ls_wR_factor_all
_refine.ls_wR_factor_all

_refine_ls.wR_factor_gt

Weighted residual factors for significantly intense reflections (satisfying @reflns_threshold_expression) included in the refinement. The reflections must also satisfy the resolution limits established by _refine_ls.d_res_high and _refine_ls.d_res_low.

     ( sum w [ Y(meas_gt) - Y(calc) ]^2^  )^1/2^
wR = ( ---------------------------------- )
     (         sum w Y(meas_gt)^2^        )
Y(meas_gt) = the 'observed' amplitude _refine_ls.structure_factor_coef
Y(calc)    = the calculated amplitude _refine_ls.structure_factor_coef
  w       = the least-squares weight
  and the sum is taken over the specified reflections
Aliases

_refine_ls_wR_factor_obs
_refine.ls_wR_factor_obs
_refine_ls_wR_factor_gt

_refine_ls.wR_factor_ref

Weighted residual factors for reflections included in the refinement which satisfy the limits specified by _refine_ls.d_res_high and _refine_ls.d_res_low.

     ( sum w [ Y(meas) - Y(calc) ]^2^ )^1/2^
wR = ( ------------------------------ )
     (         sum w Y(meas)^2^       )
Y(meas) = the measured   amplitude _refine_ls.structure_factor_coef
Y(calc) = the calculated amplitude _refine_ls.structure_factor_coef
w       = the least-squares weight
and the sum is taken over the specified reflections
Aliases

_refine_ls_wR_factor_ref

REFINE_LS_CLASS

The CATEGORY of data items used to specify information about the refinement of the structural model.

_refine_ls_class.code•

Code identifying a certain reflection class.

Aliases

_refine_ls_class_code

_refine_ls_class.d_res_high

Highest resolution for the reflections in this class. This corresponds to the smallest interpanar d value.

Aliases

_refine_ls_class_d_res_high

_refine_ls_class.d_res_low

Lowest resolution for the reflections in this class. This corresponds to the largest interpanar d value.

Aliases

_refine_ls_class_d_res_low

_refine_ls_class.R_factor_all

Residual factor for reflections in this class included in the refinement. See _refine_ls.R_factor_all definition for details.

Aliases

_refine_ls_class_R_factor_all

_refine_ls_class.R_factor_gt

Residual factor for the reflections in this class judged significantly intense (see _reflns.threshold_expression) and included in refinement. See _refine_ls.R_factor_gt for details.

Aliases

_refine_ls_class_R_factor_gt
_refine_ls_class_R_factor_obs

_refine_ls_class.R_Fsqd_factor

Residual factor R(F2) for reflections in this class judged significantly intense (see _reflns.threshold_expression) and included in refinement. See _refine_ls.R_Fsqd_factor for details.

Aliases

_refine_ls_class_R_Fsqd_factor

_refine_ls_class.R_I_factor

Residual factor R(I) for reflections in this class judged significantly intense (see _reflns.threshold_expression) and included in refinement. See _refine_ls.R_I_factor for details.

Aliases

_refine_ls_class_R_I_factor

_refine_ls_class.wR_factor_all

Weight residual for all reflections in this class judged significantly intense (see _reflns.threshold_expression) and included in refinement. See _refine_ls.wR_factor_all for details.

Aliases

_refine_ls_class_wR_factor_all