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cif_core.dic
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cif_core.dic
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#\#CIF_2.0
##########################################################################
# #
# CIF CORE DICTIONARY #
# #
##########################################################################
data_CORE_DIC
_dictionary.title CORE_DIC
_dictionary.class Instance
_dictionary.version 3.2.0
_dictionary.date 2023-01-29
_dictionary.uri
https://raw.githubusercontent.com/COMCIFS/cif_core/master/cif_core.dic
_dictionary.ddl_conformance 4.1.0
_dictionary.namespace CifCore
_description.text
;
The CIF_CORE dictionary records all the CORE data items defined
and used with in the Crystallographic Information Framework (CIF).
;
save_CIF_CORE
_definition.id CIF_CORE
_definition.scope Category
_definition.class Head
_definition.update 2014-06-18
_description.text
;
The CIF_CORE group contains the definitions of data items that
are common to all domains of crystallographic studies.
;
_name.category_id CORE_DIC
_name.object_id CIF_CORE
save_
save_DIFFRACTION
_definition.id DIFFRACTION
_definition.scope Category
_definition.class Set
_definition.update 2012-11-26
_description.text
;
The DICTIONARY group encompassing the CORE DIFFRACTION data items defined
and used with in the Crystallographic Information Framework (CIF).
;
_name.category_id CIF_CORE
_name.object_id DIFFRACTION
save_
save_DIFFRN
_definition.id DIFFRN
_definition.scope Category
_definition.class Set
_definition.update 2022-05-09
_description.text
;
The CATEGORY of data items used to describe the diffraction experiment.
;
_name.category_id DIFFRACTION
_name.object_id DIFFRN
_category_key.name '_diffrn.id'
save_
save_diffrn.ambient_environment
_definition.id '_diffrn.ambient_environment'
_alias.definition_id '_diffrn_ambient_environment'
_definition.update 2012-11-26
_description.text
;
The gas or liquid environment of the crystal sample, if not air.
;
_name.category_id diffrn
_name.object_id ambient_environment
_type.purpose Describe
_type.source Recorded
_type.container Single
_type.contents Text
loop_
_description_example.case
'He'
'vacuum'
'mother liquor'
save_
save_diffrn.ambient_pressure
_definition.id '_diffrn.ambient_pressure'
_alias.definition_id '_diffrn_ambient_pressure'
_definition.update 2023-01-13
_description.text
;
Mean hydrostatic pressure at which intensities were measured.
;
_name.category_id diffrn
_name.object_id ambient_pressure
_type.purpose Measurand
_type.source Recorded
_type.container Single
_type.contents Real
_enumeration.range 0.0:
_units.code kilopascals
save_
save_diffrn.ambient_pressure_su
_definition.id '_diffrn.ambient_pressure_su'
loop_
_alias.definition_id
'_diffrn_ambient_pressure_su'
'_diffrn.ambient_pressure_esd'
_definition.update 2021-03-03
_description.text
;
Standard uncertainty of the mean hydrostatic pressure
at which intensities were measured.
;
_name.category_id diffrn
_name.object_id ambient_pressure_su
_name.linked_item_id '_diffrn.ambient_pressure'
_type.purpose SU
_type.source Recorded
_type.container Single
_type.contents Real
_units.code kilopascals
save_
save_diffrn.ambient_pressure_gt
_definition.id '_diffrn.ambient_pressure_gt'
_alias.definition_id '_diffrn_ambient_pressure_gt'
_definition.update 2012-12-13
_description.text
;
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.
;
_name.category_id diffrn
_name.object_id ambient_pressure_gt
_type.purpose Number
_type.source Recorded
_type.container Single
_type.contents Real
_enumeration.range 0.0:
_units.code kilopascals
save_
save_diffrn.ambient_pressure_lt
_definition.id '_diffrn.ambient_pressure_lt'
_alias.definition_id '_diffrn_ambient_pressure_lt'
_definition.update 2012-12-13
_description.text
;
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.
;
_name.category_id diffrn
_name.object_id ambient_pressure_lt
_type.purpose Number
_type.source Recorded
_type.container Single
_type.contents Real
_enumeration.range 0.0:
_units.code kilopascals
save_
save_diffrn.ambient_temperature
_definition.id '_diffrn.ambient_temperature'
loop_
_alias.definition_id
'_diffrn_ambient_temperature'
'_diffrn_ambient_temp'
'_diffrn.ambient_temp'
_definition.update 2012-11-26
_description.text
;
Mean temperature at which intensities were measured.
;
_name.category_id diffrn
_name.object_id ambient_temperature
_type.purpose Measurand
_type.source Recorded
_type.container Single
_type.contents Real
_enumeration.range 0.0:
_units.code kelvins
save_
save_diffrn.ambient_temperature_su
_definition.id '_diffrn.ambient_temperature_su'
loop_
_alias.definition_id
'_diffrn_ambient_temperature_su'
'_diffrn_ambient_temp_su'
'_diffrn.ambient_temp_esd'
_definition.update 2021-03-03
_description.text
;
Standard uncertainty of the mean temperature
at which intensities were measured.
;
_name.category_id diffrn
_name.object_id ambient_temperature_su
_name.linked_item_id '_diffrn.ambient_temperature'
_type.purpose SU
_type.source Related
_type.container Single
_type.contents Real
_units.code kelvins
save_
save_diffrn.ambient_temperature_details
_definition.id '_diffrn.ambient_temperature_details'
loop_
_alias.definition_id
'_diffrn_ambient_temp_details'
'_diffrn.ambient_temp_details'
_definition.update 2014-06-12
_description.text
;
A description of special aspects of temperature control during
data collection.
;
_name.category_id diffrn
_name.object_id ambient_temperature_details
_type.purpose Describe
_type.source Recorded
_type.container Single
_type.contents Text
save_
save_diffrn.ambient_temperature_gt
_definition.id '_diffrn.ambient_temperature_gt'
loop_
_alias.definition_id
'_diffrn_ambient_temp_gt'
'_diffrn_ambient_temperature_gt'
'_diffrn.ambient_temp_gt'
_definition.update 2012-12-13
_description.text
;
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.
;
_name.category_id diffrn
_name.object_id ambient_temperature_gt
_type.purpose Number
_type.source Recorded
_type.container Single
_type.contents Real
_enumeration.range 0.0:
_units.code kelvins
save_
save_diffrn.ambient_temperature_lt
_definition.id '_diffrn.ambient_temperature_lt'
loop_
_alias.definition_id
'_diffrn_ambient_temp_lt'
'_diffrn_ambient_temperature_lt'
'_diffrn.ambient_temp_lt'
_definition.update 2012-12-13
_description.text
;
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.
;
_name.category_id diffrn
_name.object_id ambient_temperature_lt
_type.purpose Number
_type.source Recorded
_type.container Single
_type.contents Real
_enumeration.range 0.0:
_units.code kelvins
save_
save_diffrn.crystal_id
_definition.id '_diffrn.crystal_id'
_definition.update 2022-05-09
_description.text
;
Identifier for the crystal from which diffraction data were
collected. This is a pointer to _exptl_crystal.id.
;
_name.category_id diffrn
_name.object_id crystal_id
_name.linked_item_id '_exptl_crystal.id'
_type.purpose Link
_type.source Assigned
_type.container Single
_type.contents Word
save_
save_diffrn.crystal_support
_definition.id '_diffrn.crystal_support'
_definition.update 2014-06-12
_description.text
;
The physical device used to support the crystal during data
collection.
;
_name.category_id diffrn
_name.object_id crystal_support
_type.purpose Describe
_type.source Recorded
_type.container Single
_type.contents Text
loop_
_description_example.case
'glass capillary'
'quartz capillary'
'fiber'
'metal loop'
save_
save_diffrn.crystal_treatment
_definition.id '_diffrn.crystal_treatment'
_alias.definition_id '_diffrn_crystal_treatment'
_definition.update 2012-11-26
_description.text
;
Remarks about how the crystal was treated prior to intensity measurement.
Particularly relevant when intensities were measured at low temperature.
;
_name.category_id diffrn
_name.object_id crystal_treatment
_type.purpose Describe
_type.source Recorded
_type.container Single
_type.contents Text
loop_
_description_example.case
'equilibrated in hutch for 24 hours'
'flash frozen in liquid nitrogen'
'slow cooled with direct air stream'
save_
save_diffrn.id
_definition.id '_diffrn.id'
_definition.update 2022-05-09
_description.text
;
Unique identifier for a diffraction data set collected under
particular diffraction conditions.
;
_name.category_id diffrn
_name.object_id id
_type.purpose Key
_type.source Assigned
_type.container Single
_type.contents Word
save_
save_diffrn.measured_fraction_theta_full
_definition.id '_diffrn.measured_fraction_theta_full'
_alias.definition_id '_diffrn_measured_fraction_theta_full'
_definition.update 2013-01-20
_description.text
;
Fraction of unique (symmetry-independent) reflections measured
out to _diffrn_reflns.theta_full.
;
_name.category_id diffrn
_name.object_id measured_fraction_theta_full
_type.purpose Number
_type.source Derived
_type.container Single
_type.contents Real
_enumeration.range 0.0:1.0
_units.code none
save_
save_diffrn.measured_fraction_theta_max
_definition.id '_diffrn.measured_fraction_theta_max'
_alias.definition_id '_diffrn_measured_fraction_theta_max'
_definition.update 2013-01-20
_description.text
;
Fraction of unique (symmetry-independent) reflections measured
out to _diffrn_reflns.theta_max.
;
_name.category_id diffrn
_name.object_id measured_fraction_theta_max
_type.purpose Number
_type.source Derived
_type.container Single
_type.contents Real
_enumeration.range 0.0:1.0
_units.code none
save_
save_diffrn.special_details
_definition.id '_diffrn.special_details'
loop_
_alias.definition_id
'_diffrn_special_details'
'_diffrn.details'
_definition.update 2012-11-26
_description.text
;
Special details of the diffraction measurement process. Should include
information about source instability, crystal motion, degradation, etc.
;
_name.category_id diffrn
_name.object_id special_details
_type.purpose Describe
_type.source Recorded
_type.container Single
_type.contents Text
_description_example.case
;
The results may not be entirely reliable as the measurement was
made during a heat wave when the air-conditioning had failed.
;
save_
save_diffrn.symmetry_description
_definition.id '_diffrn.symmetry_description'
_alias.definition_id '_diffrn_symmetry_description'
_definition.update 2012-11-26
_description.text
;
Recorded diffraction point symmetry, systematic absences and possible
space group(s) or superspace group(s) compatible with these.
;
_name.category_id diffrn
_name.object_id symmetry_description
_type.purpose Describe
_type.source Recorded
_type.container Single
_type.contents Text
save_
save_DIFFRN_ATTENUATOR
_definition.id DIFFRN_ATTENUATOR
_definition.scope Category
_definition.class Loop
_definition.update 2021-06-29
_description.text
;
The CATEGORY of data items which specify the attenuators used in the
diffraction source.
;
_name.category_id DIFFRN
_name.object_id DIFFRN_ATTENUATOR
_category_key.name '_diffrn_attenuator.code'
save_
save_diffrn_attenuator.code
_definition.id '_diffrn_attenuator.code'
_alias.definition_id '_diffrn_attenuator_code'
_definition.update 2012-11-26
_description.text
;
Code identifying a particular attenuator setting; referenced by the
_diffrn_refln.attenuator_code which is stored with the intensities.
;
_name.category_id diffrn_attenuator
_name.object_id code
_type.purpose Encode
_type.source Assigned
_type.container Single
_type.contents Word
save_
save_diffrn_attenuator.material
_definition.id '_diffrn_attenuator.material'
_alias.definition_id '_diffrn_attenuator_material'
_definition.update 2012-11-26
_description.text
;
Description of the material from which the attenuator is made.
;
_name.category_id diffrn_attenuator
_name.object_id material
_type.purpose Describe
_type.source Recorded
_type.container Single
_type.contents Text
save_
save_diffrn_attenuator.scale
_definition.id '_diffrn_attenuator.scale'
_alias.definition_id '_diffrn_attenuator_scale'
_definition.update 2012-11-26
_description.text
;
The scale factor applied to a measured intensity if it is reduced by
an attenuator identified by _diffrn_attenuator.code.
;
_name.category_id diffrn_attenuator
_name.object_id scale
_type.purpose Number
_type.source Assigned
_type.container Single
_type.contents Real
_enumeration.range 1.0:
_units.code none
save_
save_DIFFRN_DETECTOR
_definition.id DIFFRN_DETECTOR
_definition.scope Category
_definition.class Set
_definition.update 2023-01-13
_description.text
;
The CATEGORY of data items which specify the detectors used
in the measurement of diffraction intensities.
;
_name.category_id DIFFRN
_name.object_id DIFFRN_DETECTOR
save_
save_diffrn_detector.area_resol_mean
_definition.id '_diffrn_detector.area_resol_mean'
_alias.definition_id '_diffrn_detector_area_resol_mean'
_definition.update 2012-11-26
_description.text
;
The resolution limit of an area diffraction radiation detector.
;
_name.category_id diffrn_detector
_name.object_id area_resol_mean
_type.purpose Number
_type.source Assigned
_type.container Single
_type.contents Real
_enumeration.range 0.0:
_units.code pixels_per_millimetre
save_
save_diffrn_detector.description
_definition.id '_diffrn_detector.description'
loop_
_alias.definition_id
'_diffrn_radiation_detector'
'_diffrn_detector'
'_diffrn_detector.detector'
_definition.update 2012-11-26
_description.text
;
Description of the type of diffraction radiation detector.
;
_name.category_id diffrn_detector
_name.object_id description
_type.purpose Describe
_type.source Recorded
_type.container Single
_type.contents Text
loop_
_description_example.case
'photographic film'
'scintillation counter'
'CCD plate'
'BF~3~ counter'
save_
save_diffrn_detector.details
_definition.id '_diffrn_detector.details'
_alias.definition_id '_diffrn_detector_details'
_definition.update 2012-11-26
_description.text
;
Description of special aspects of the radiation detector.
;
_name.category_id diffrn_detector
_name.object_id details
_type.purpose Describe
_type.source Recorded
_type.container Single
_type.contents Text
save_
save_diffrn_detector.dtime
_definition.id '_diffrn_detector.dtime'
loop_
_alias.definition_id
'_diffrn_detector_dtime'
'_diffrn_radiation.detector_dtime'
'_diffrn_radiation_detector_dtime'
_definition.update 2012-11-26
_description.text
;
The maximum time between two detector signals that cannot be resolved.
;
_name.category_id diffrn_detector
_name.object_id dtime
_type.purpose Number
_type.source Assigned
_type.container Single
_type.contents Real
_enumeration.range 0.0:
_units.code microseconds
save_
save_diffrn_detector.make
_definition.id '_diffrn_detector.make'
loop_
_alias.definition_id
'_diffrn_detector_type'
'_diffrn_detector.type'
_definition.update 2012-11-26
_description.text
;
The make, model or name of the diffraction radiation detector.
;
_name.category_id diffrn_detector
_name.object_id make
_type.purpose Describe
_type.source Recorded
_type.container Single
_type.contents Text
save_
save_DIFFRN_MEASUREMENT
_definition.id DIFFRN_MEASUREMENT
_definition.scope Category
_definition.class Set
_definition.update 2012-11-26
_description.text
;
The CATEGORY of data items which specify the details of the
diffraction measurement.
;
_name.category_id DIFFRN
_name.object_id DIFFRN_MEASUREMENT
save_
save_diffrn_measurement.details
_definition.id '_diffrn_measurement.details'
loop_
_alias.definition_id
'_diffrn_measurement_details'
'_diffrn.measurement_details'
_definition.update 2012-11-26
_description.text
;
Description of special aspects of the diffraction measurement.
;
_name.category_id diffrn_measurement
_name.object_id details
_type.purpose Describe
_type.source Recorded
_type.container Single
_type.contents Text
_description_example.case '440 frames of 0.25\%'
save_
save_diffrn_measurement.device_class
_definition.id '_diffrn_measurement.device_class'
loop_
_alias.definition_id
'_diffrn_measurement_device'
'_diffrn.measurement_device_class'
'_diffrn_measurement.device'
_definition.update 2012-11-26
_description.text
;
Type of goniometer device used to mount and orient the specimen.
;
_name.category_id diffrn_measurement
_name.object_id device_class
_type.purpose Describe
_type.source Recorded
_type.container Single
_type.contents Text
loop_
_description_example.case
'three-circle diffractometer'
'four-circle diffractometer'
'\k-geometry diffractometer'
'oscillation camera'
'precession camera'
save_
save_diffrn_measurement.device_details
_definition.id '_diffrn_measurement.device_details'
loop_
_alias.definition_id
'_diffrn_measurement_device_details'
'_diffrn.measurement_device_details'
_definition.update 2012-11-26
_description.text
;
Details of the goniometer device used in the diffraction experiment.
;
_name.category_id diffrn_measurement
_name.object_id device_details
_type.purpose Describe
_type.source Recorded
_type.container Single
_type.contents Text
_description_example.case
'commercial goniometer modified locally to allow for 90\% \t arc'
save_
save_diffrn_measurement.device_make
_definition.id '_diffrn_measurement.device_make'
loop_
_alias.definition_id
'_diffrn_measurement_device_type'
'_diffrn.measurement_device_make'
'_diffrn_measurement.device_type'
_definition.update 2013-03-07
_description.text
;
The make, model or name of the goniometer device used.
;
_name.category_id diffrn_measurement
_name.object_id device_make
_type.purpose Describe
_type.source Recorded
_type.container Single
_type.contents Text
loop_
_description_example.case
'Supper model q'
'Huber model r'
'Enraf-Nonius model s'
'home-made'
save_
save_diffrn_measurement.method
_definition.id '_diffrn_measurement.method'
loop_
_alias.definition_id
'_diffrn_measurement_method'
'_diffrn.measurement_method'
_definition.update 2012-11-26
_description.text
;
Description of scan method used to measure diffraction intensities.
;
_name.category_id diffrn_measurement
_name.object_id method
_type.purpose Describe
_type.source Recorded
_type.container Single
_type.contents Text
_description_example.case 'profile data from \q/2\q scans'
save_
save_diffrn_measurement.specimen_attachment_type
_definition.id '_diffrn_measurement.specimen_attachment_type'
_definition.update 2021-03-01
_description.text
;
The way in which the sample is attached to the sample holder,
including the type of adhesive material used if relevant. The sample
holder is usually wholly outside the beam, whereas the attachment
method may cause non-sample material to be illuminated. If the
attachment method is not included in the list below, 'Other' should be
chosen and details provided in
_diffrn_measurement.specimen_support
;
_name.category_id diffrn_measurement
_name.object_id specimen_attachment_type
_type.purpose State
_type.source Recorded
_type.container Single
_type.contents Code
loop_
_enumeration_set.state
_enumeration_set.detail
epoxy
;
An epoxy glue.
;
oil
;
An oil.
;
grease
;
A type of grease, for example hydrocarbon or silicone grease.
;
frozen_liquid
;
A frozen liquid, not water or oil.
;
other
;
A method not listed here.
;
ice
;
The specimen is frozen in place using water ice.
;
mechanical
;
The specimen is held in place by mechanical forces, e.g. capillary or
pressure cell.
;
save_
save_diffrn_measurement.specimen_support
_definition.id '_diffrn_measurement.specimen_support'
loop_
_alias.definition_id
'_diffrn_measurement_specimen_support'
'_diffrn.measurement_specimen_support'
_definition.update 2013-01-23
_description.text
;
Mounting method for the crystal specimen during data collection.
;
_name.category_id diffrn_measurement
_name.object_id specimen_support
_type.purpose Describe
_type.source Recorded
_type.container Single
_type.contents Text
loop_
_description_example.case
'glass capillary'
'quartz capillary'
'fiber'
'metal loop'
save_
save_DIFFRN_ORIENT
_definition.id DIFFRN_ORIENT
_definition.scope Category
_definition.class Set
_definition.update 2012-11-26
_description.text
;
The CATEGORY of data items which specify the orientation of the crystal
axes to the diffractometer goniometer.
;
_name.category_id DIFFRN
_name.object_id DIFFRN_ORIENT
save_
save_DIFFRN_ORIENT_MATRIX
_definition.id DIFFRN_ORIENT_MATRIX
_definition.scope Category
_definition.class Set
_definition.update 2012-11-26
_description.text
;
The CATEGORY of data items which specify the matrix specifying the
orientation of the crystal axes to the diffractometer goniometer.
;
_name.category_id DIFFRN_ORIENT
_name.object_id DIFFRN_ORIENT_MATRIX
save_
save_diffrn_orient_matrix.type
_definition.id '_diffrn_orient_matrix.type'
_alias.definition_id '_diffrn_orient_matrix_type'
_definition.update 2012-11-26
_description.text
;
Description of orientation matrix and how it should be applied to define
the orientation of the crystal with respect to the diffractometer axes.
;
_name.category_id diffrn_orient_matrix
_name.object_id type
_type.purpose Describe
_type.source Recorded
_type.container Single
_type.contents Text
save_
save_diffrn_orient_matrix.ub_11
_definition.id '_diffrn_orient_matrix.UB_11'