data_include_dependent_dictionaries.
_include_file cif_core.dic
_dictionary_name cif_pd.dic
_dictionary_version 0.8
_dictionary_update 1994-07-07
_dictionary_history
;
1991-08-28 Initial definitions B.H. Toby
1991-09-15 More definitions added B.H. Toby
1991-09-21 Still More definitions B.H. Toby
1991-09-24 Some updates from down under |:-) S.R. Hall
1991-10-07 Unable to leave well enough alone... B.H. Toby
1991-10-10 Some additional fine tuning (-:| S.R. Hall
1991-10-14 Minor touchups B.H. Toby
1991-12-08 Back to Work... B.H. Toby
1992-01-07 Add _pd_refln_ to allow for mixtures B.H. Toby
1992-02-07 Some redefinitions S.R. Hall
1992-02-25 Defining standards is a fiddly business S.R. Hall
1992-03-18 And still more... B.H. Toby
1992-05-22 Minor cleanup B.H. Toby
1992-05-23 Quasar says that all is OK now... S.R. Hall
1992-05-30 Changes from comments @ APD-II B.H. Toby
1992-08-18 Add calculated pattern definitions B.H. Toby
1992-08-28 Change 'powder' to 'pw' B.H. Toby
1992-08-31 Major overhaul of some definitions B.H. Toby
1992-09-01 Small adjustments S.R. Hall
1992-10-01 Change 'pw' to 'pd' B.H. Toby
1993-04-16 Change usage for multiple detectors B.H. Toby
1993-04-19 Change *_raw_ to *_meas_; *_sample_ to *_samp_
Install new DDL commands; new *_phase_ group S.R. Hall
1993-05-22 Fix _pd_calib_ defs; Minor editing B.H. Toby
1993-05-31 Still more minor editing B.H. Toby
1993-06-02 Application of new DDL commands S.R. Hall
1993-08-13 Last stop before Bejing, more descriptive entries &
more descriptive text added; support for film data. B.H. Toby
1993-10-27 My two cents worth I.D. Brown
1994-01-23 Change two to 2.5; sample to specimen. B.H. Toby
1994-03-13 Change date/time usage
Be more careful about pd_proc usage: separate data
& processing conditions B.H. Toby
1994-04-11 Start work on categories: move all diffractogram
items (that might ever be in a single loop) into
pd_data. B.H. Toby
1994-05-11 Start revisions based on I.D. Brown's comments B.H. Toby
1994-06-25 Complete revisions prior to ACA B.H. Toby
;
_name '_pd_block_[pd]'
_category dictionary_definition
_type null
_definition
;
_pd_block_id is used to assign a unique id code to a data block.
This code is then used for references between different blocks.
Note that a data block may contain only a single diffraction
dataset or information about a single crystalline phase. Yet a single
diffraction measurement may yield structural information on more
than one phase, or a single structural determination may use
more than one dataset. Alternatively, results from a single dataset, such
as calibration parameters from measurements of a standard, may be used
for many subsequent analyses. Through use of the id code, a reference
made between datasets may be preserved when the file is exported
from the laboratory where the CIF originated.
The id code assigned to each data block should be unique with respect
to id code assigned for any other data block in the world. The naming
scheme chosen for the block-id format is designed to ensure uniqueness.
It is the responsibility of a data archive site or local laboratory
to create a catalogue of block id's, if that site wishes to resolve
these references.
;
_name '_pd_block_id'
_category pd_id
_type char
_list both
loop_
_example
1991-15-09T16:54|Si-std|B.Toby|D500#1234-987
1991-15-09T16:54|SEPD7234|B.Toby|SEPD.IPNS.ANL.GOV
_definition
;
Used to assign a unique character string to a block.
Note that this code is not intended to be parsed; the
concatenation of several strings is used in order to
generate a string that can reasonably be expected to
be unique.
This code is assigned by the originator of the dataset and
is used for references between different CIF blocks. This
will occur when more than one crystalline phase is present in
a sample (_pd_phase_id), or when more than one dataset
(e.g. X-ray plus neutron) is used for structural
analysis. It will also be used for references to calibration
measurements (see for example _pd_calib_std_external_id).
The id will normally be created when the block is first
created. It is possible to loop more than one id for a
block: if changes or additions are later made to the
block, a new id may be assigned, but the original name
should be retained.
The format for the id code is:
|||
is the date and time the CIF was created
or modified.
is an arbitrary name assigned by the
originator of the dataset. It will
usually match the name of the phase
and possibly the data_ name. It may be
a sample name.
is the name of the person who measured the
diffractogram, prepared or modified the CIF.
is a unique name [so far as possible] for
the data collection instrument, preferably
containing the instrument serial number for
commercial instruments. It is also possible to
use the Internet name or address for the
instrument computer as a unique name.
As blocks are created in a CIF, the original
should be retained, but the
may be changed and the will always change.
The will usually match either the
_pd_meas_datetime_initiated or the _pd_proc_info_datetime
entry.
Within each section of the code, the following characters
may be used:
A-Z a-z 0-9 # & * . : , - _ + / ( ) \ [ ]
The sections are separated with vertical bars '|' which are
not allowed within the sections. Blank spaces may also
not be used. Capitalization be may used within the id code
but should not be considered significant - searches for
dataset id names should be case insensitive.
Date-time entries are in the standard CIF format
'yyyy-mm-ddThh:mm:ss+zz' Use of seconds and a time zone
is optional, but use of hours and minutes is strongly
encouraged as this will help ensure that id code is unique.
An archive site that wishes to make CIF files available via
WWW may substitute the URL for the file containing the
appropriate block for the final two sections of the id
( and ). Note that this should
not be done unless the archive site is prepared to keep the
file available on-line indefinitely.
;
_name '_pd_calc_[pd]'
_category dictionary_definition
_type null
_definition
;
This section is used for storing a computed diffractogram trace.
This may be a simulated powder pattern for a material from a program
such as LAZY/PULVERIX or the computed intensities from a
Rietveld refinement.
;
loop_
_name
'_pd_calc_intensity_net'
'_pd_calc_intensity_total'
_category pd_data
_type numb
_list yes
_esd no
_enumeration_range 0.0:
_definition
;
Intensity values for a computed diffractogram at
each angle setting. Values should be computed at the
same locations as the processed diffractogram, and thus
the numbers of points will be defined by
_pd_proc_number_of_points and point positions may
be defined using _pd_proc_2theta_range_ or
_pd_proc_2theta_corrected.
Use _pd_calc_intensity_net if the computed diffractogram
does not contain background or normalization corrections
and thus is specified on the same scale as the
_pd_proc_intensity_net.
Use _pd_calc_intensity_total if the computed diffraction
pattern includes background or normalization corrections
(or both) and thus is specified on the same scale as the
observed intensities (_pd_meas_counts_ or _pd_meas_intensity_).
If an observed pattern is included, _pd_calc_intensity_
should be looped with either _pd_proc_intensity_net,
_pd_meas_counts_ or _pd_meas_intensity_)
;
loop_
_name
'_pd_calc_intensity_net'
'_pd_calc_intensity_total'
_category pd_data
_type numb
_list yes
_esd no
_enumeration_range 0.0:
_definition
;
Intensity values for a computed diffractogram at
each angle setting. Values should be computed at the
same locations as the processed diffractogram, and thus
the numbers of points will be defined by
_pd_proc_number_of_points and point positions may
be defined using _pd_proc_2theta_range_ or
_pd_proc_2theta_corrected.
Use _pd_calc_intensity_net if the computed diffractogram
does not contain background or normalization corrections
and thus is specified on the same scale as the
_pd_proc_intensity_net.
Use _pd_calc_intensity_total if the computed diffraction
pattern includes background or normalization corrections
(or both) and thus is specified on the same scale as the
observed intensities (_pd_meas_counts_ or _pd_meas_intensity_).
If an observed pattern is included, _pd_calc_intensity_
should be looped with either _pd_proc_intensity_net,
_pd_meas_counts_ or _pd_meas_intensity_)
;
_name '_pd_calc_method'
_category pd_calc
_type char
_list yes
_definition
;
A description of the method used for calculation of
the intensities in _pd_calc_intensity. If the pattern was
calculated from crystal structure data, the atom coordinates
and other crystallographic information should be included
using the CIF Core _atom_site_ and _cell_ data items.
;
loop_
_name
'_pd_calib_2theta_offset'
'_pd_calib_2theta_off_point'
'_pd_calib_2theta_off_min'
'_pd_calib_2theta_off_max'
_category pd_instr
_type numb
_list both
_list_reference '_pd_calib_detector_id'
_enumeration_range -180.0:180.0
_definition
;
_pd_calib_2theta_offset defines an offset angle (in degrees)
used to calibrate 2\q (as defined in _pd_meas_2theta_)
Calibration is done by adding the offset:
2\q~calibrated~ = 2\q~measured~ + 2\q~offset~
For cases where the _pd_calib_2theta_offset value is
not a constant, but rather varies with 2\q, a set
of offset values can be supplied in a loop. In this case,
the value where the offset has been determined can be
specified as _pd_calib_2theta_off_point. Alternatively a
range where the offset is applicable can be specified using
_pd_calib_2theta_off_min and _pd_calib_2theta_off_max.
;
loop_
_name
'_pd_calib_2theta_offset'
'_pd_calib_2theta_off_point'
'_pd_calib_2theta_off_min'
'_pd_calib_2theta_off_max'
_category pd_instr
_type numb
_list both
_list_reference '_pd_calib_detector_id'
_enumeration_range -180.0:180.0
_definition
;
_pd_calib_2theta_offset defines an offset angle (in degrees)
used to calibrate 2\q (as defined in _pd_meas_2theta_)
Calibration is done by adding the offset:
2\q~calibrated~ = 2\q~measured~ + 2\q~offset~
For cases where the _pd_calib_2theta_offset value is
not a constant, but rather varies with 2\q, a set
of offset values can be supplied in a loop. In this case,
the value where the offset has been determined can be
specified as _pd_calib_2theta_off_point. Alternatively a
range where the offset is applicable can be specified using
_pd_calib_2theta_off_min and _pd_calib_2theta_off_max.
;
loop_
_name
'_pd_calib_2theta_offset'
'_pd_calib_2theta_off_point'
'_pd_calib_2theta_off_min'
'_pd_calib_2theta_off_max'
_category pd_instr
_type numb
_list both
_list_reference '_pd_calib_detector_id'
_enumeration_range -180.0:180.0
_definition
;
_pd_calib_2theta_offset defines an offset angle (in degrees)
used to calibrate 2\q (as defined in _pd_meas_2theta_)
Calibration is done by adding the offset:
2\q~calibrated~ = 2\q~measured~ + 2\q~offset~
For cases where the _pd_calib_2theta_offset value is
not a constant, but rather varies with 2\q, a set
of offset values can be supplied in a loop. In this case,
the value where the offset has been determined can be
specified as _pd_calib_2theta_off_point. Alternatively a
range where the offset is applicable can be specified using
_pd_calib_2theta_off_min and _pd_calib_2theta_off_max.
;
loop_
_name
'_pd_calib_2theta_offset'
'_pd_calib_2theta_off_point'
'_pd_calib_2theta_off_min'
'_pd_calib_2theta_off_max'
_category pd_instr
_type numb
_list both
_list_reference '_pd_calib_detector_id'
_enumeration_range -180.0:180.0
_definition
;
_pd_calib_2theta_offset defines an offset angle (in degrees)
used to calibrate 2\q (as defined in _pd_meas_2theta_)
Calibration is done by adding the offset:
2\q~calibrated~ = 2\q~measured~ + 2\q~offset~
For cases where the _pd_calib_2theta_offset value is
not a constant, but rather varies with 2\q, a set
of offset values can be supplied in a loop. In this case,
the value where the offset has been determined can be
specified as _pd_calib_2theta_off_point. Alternatively a
range where the offset is applicable can be specified using
_pd_calib_2theta_off_min and _pd_calib_2theta_off_max.
;
_name '_pd_calib_[pd]' _category dictionary_definition _type null _definition ; This section defines parameters used for calibration of the instrument used directly or indirectly in the interpretation of this dataset. The information in this section of the CIF should generally be written when the intensities are first measured, but from then on should remain unchanged. Loops may be used for calibration information that differs by detector channel. ; loop_ _example _example_detail ; _pd_calib_std_external_id QuartzPlate|D500#1234-987|B.Toby|91-15-09|14:02 _pd_calib_std_external_name 'Arkansas Stone quartz plate' ; ; Example 1 ;
_name '_pd_calib_conversion_eqn'
_category pd_instr
_type char
_definition
;
The calibration function to convert a channel number
supplied in _pd_meas_detector_id for a position sensitive
or energy dispersive detector or the distance supplied in
_pd_meas_distance_value to Q, energy, angle...
Use _pd_calib_std_external_* to define a pointer
to the file or data block containing the information used
to define this function.
;
_name '_pd_calib_detector_id'
_category pd_instr
_type char
_list yes
_list_mandatory yes
_list_link_child '_pd_meas_detector_id'
_definition
;
A code which identifies the detector or channel number in a
position sensitive, energy dispersive or other multiple
detector instrument.
Note that this code should match the code name used for
_pd_meas_detector_id.
;
data_pd_calib_detector_response.
_name '_pd_calib_detector_response'
_category pd_instr
_type numb
_list yes
_list_reference '_pd_calib_detector_id'
_enumeration_range 0.0:
_definition
;
A value that indicates the relative sensitivity of each
detector. This can compensate for differences in electronics,
size and collimation. Usually, one detector or the mean for
all detectors will be given a value of 1.
;
data_pd_calib_special_details.
_name '_pd_calib_special_details'
_category pd_instr
_type char
_definition
;
Descriptive information about how the instrument was
calibrated, particularly for instruments where
calibration information is used to make hardware
settings that would otherwise be invisible once data
collection is completed. Do not use this item to specify
information that can be specified using other _pd_calib_*
items.
;
loop_
_name
'_pd_calib_std_external_id'
'_pd_calib_std_external_name'
_category pd_instr
_type char
_list both
_list_reference '_pd_calib_detector_id'
_definition
;
Identifies the dataset used as an external standard for
the diffraction angle or the intensity calibrations.
*_name specifies the name of the material and
*_id the _pd_block_id for the CIF containing calibration
measurements. If more than one dataset is used for
calibration, these fields may be looped.
;
loop_
_name
'_pd_calib_std_external_id'
'_pd_calib_std_external_name'
_category pd_instr
_type char
_list both
_list_reference '_pd_calib_detector_id'
_definition
;
Identifies the dataset used as an external standard for
the diffraction angle or the intensity calibrations.
*_name specifies the name of the material and
*_id the _pd_block_id for the CIF containing calibration
measurements. If more than one dataset is used for
calibration, these fields may be looped.
;
data_pd_calib_std_internal_atom_%.
_name '_pd_calib_std_internal_atom_%'
_category pd_instr
_type numb
_list both
_list_reference '_pd_calib_detector_id'
_esd yes
_esd_default 0.0
_enumeration_range 0.0:100.0
_definition
;
Atom percent present of the internal standard specified by the
data item _pd_calib_std_internal_name.
;
data_pd_calib_std_internal_name.
_name '_pd_calib_std_internal_name' _category pd_instr _type char _list both _list_reference '_pd_calib_detector_id' loop_ _example 'NIST 640a Silicon standard' 'Al2O3' _definition ; Identity of material(s) used as an internal intensity standard. ;
_name '_pd_char_[pd]'
_category dictionary_definition
_type null
_definition
;
This section contains experimental (non-diffraction) information
relevant to the chemical and physical nature of the material.
;
loop_
_name
'_pd_char_atten_coef_mu_obs'
'_pd_char_atten_coef_mu_calc'
_category pd_char
_type numb
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'reciprocal millimetres'
*1.0
'_cm'
'reciprocal centimetres'
/10.
_definition
;
The observed and calculated linear attenuation coefficient,
\m. (Sometimes referred to as the mass absorption coefficient).
The calculated \m will be obtained from atomic content of
the cell, the density (allowing for specimen packing) and
the radiation wavelength. The observed \m will be determined
by a transmission measurement.
Note that _pd_char_atten_coef_mu_calc will differ from
_exptl_absorpt_coefficient_mu due if the packing density is
not unity.
;
loop_
_name
'_pd_char_atten_coef_mu_obs'
'_pd_char_atten_coef_mu_calc'
_category pd_char
_type numb
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'reciprocal millimetres'
*1.0
'_cm'
'reciprocal centimetres'
/10.
_definition
;
The observed and calculated linear attenuation coefficient,
\m. (Sometimes referred to as the mass absorption coefficient).
The calculated \m will be obtained from atomic content of
the cell, the density (allowing for specimen packing) and
the radiation wavelength. The observed \m will be determined
by a transmission measurement.
Note that _pd_char_atten_coef_mu_calc will differ from
_exptl_absorpt_coefficient_mu due if the packing density is
not unity.
;
_name '_pd_char_colour'
_category pd_char
_type char
loop_
_example
dark_green
orange_red
brownish_red
yellow_metallic
_definition
;
The colour of the material used for the measurement.
To facilitate searching, the following guidelines for colour
naming developed by Peter Bayliss for the ICDD should
be followed. Note that combinations of descriptors are
separated by an underscore.
Allowed colours are:
colourless, white, black, gray, brown, red, pink,
orange, yellow, green, blue, violet
Colours may be modified using prefixes of:
light, dark, whitish, blackish, grayish, brownish,
reddish, pinkish, orangish, yellowish, greenish, bluish
Intermediate hues may be indicated with two colours:
e.g. blue_green or bluish_green
For metallic materials, the term metallic may be added:
e.g. reddish_orange_metallic for copper
The ICDD standard allows commas to be used for minerals
that occur with ranges of colours; however this usage is
not appropriate for description of a single sample.
;
data_pd_char_particle_morphology.
_name '_pd_char_particle_morphology'
_category pd_char
_type char
_definition
;
A description of the sample morphology and estimates for
particle sizes (before grinding/sieving, if noted by
_pd_spec_preparation). Include the method used for
these estimates (SEM, visual estimate...).
;
_name '_pd_char_special_details'
_category pd_char
_type char
_definition
;
Additional characterization information relevant to the sample
or documentation of non-routine processing steps used
for characterization.
;
data_pd_instr_2theta_monochr_.
loop_
_name
'_pd_instr_2theta_monochr_pre'
'_pd_instr_2theta_monochr_post'
_category pd_instr
_type numb
_list both
_definition
;
The 2\q angle for pre-specimen or post-specimen
monochromator (see _pd_instr_monochr_pre_spec and
_pd_instr_monochr_post_spec).
;
data_pd_instr_2theta_monochr_.
loop_
_name
'_pd_instr_2theta_monochr_pre'
'_pd_instr_2theta_monochr_post'
_category pd_instr
_type numb
_list both
_definition
;
The 2\q angle for pre-specimen or post-specimen
monochromator (see _pd_instr_monochr_pre_spec and
_pd_instr_monochr_post_spec).
;
_name '_pd_instr_[pd]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
_pd_instr_slit_eq_src/samp 1.
_pd_instr_slit_eq_anal/detc 0.2
_pd_instr_radiation_probe x-ray
_pd_instr_geometry Bragg-Brentano
_pd_instr_monochr_post_spec 'graphite (0001)'
_pd_instr_cons_illum_flag no
;
;
;
_definition
;
This section contains information relevant to the instrument
used for the diffraction measurement. For most laboratories,
very little of this information will change, so a standard file
may be prepared and included with each dataset.
Note that several definitions in the core CIF dictionary
are relevant here. For example, use:
_diffrn_radiation_wavelength for the source wavelength,
_diffrn_radiation_type for the X-ray wavelength type,
_diffrn_radiation_source for the radiation source,
_diffrn_radiation_polaris_ratio for the source polarization.
For datasets measured with partially monochromatized radiation,
for example, where both K\a~1~ and K\a~2~ are present,
it is important that all wavelengths present be included using a
loop_ for _diffrn_radiation_wavelength, possibly with
_diffrn_radiation_wavelength_id and _diffrn_radiation_wavelength_wt.
It may also be useful to create a "dummy" id to use for labeling
peaks/reflections where the K\a~1~ and K\a~2~ wavelengths are
not resolved. Set _diffrn_radiation_wavelength_wt to be 0 for
such a dummy id.
In the _pd_instr_ definitions, the term monochromator refers
to a primary beam (pre-sample) monochromator and the term
analyser refers to post-diffraction (post-sample) monochromator.
The analyser may be fixed for specific wavelength or may be
capable of being scanned.
It is strongly recommended that _pd_instr_radiation_probe be
specified for all datasets.
;
loop_
_name
'_pd_instr_beam_size_ax'
'_pd_instr_beam_size_eq'
_category pd_data
_type numb
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'millimetres'
*1.0
'_cm'
'centimetres'
*10.
_definition
;
Axial and equatorial dimensions of the radiation beam
at the specimen position.
;
loop_
_name
'_pd_instr_beam_size_ax'
'_pd_instr_beam_size_eq'
_category pd_data
_type numb
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'millimetres'
*1.0
'_cm'
'centimetres'
*10.
_definition
;
Axial and equatorial dimensions of the radiation beam
at the specimen position.
;
data_pd_instr_cons_illum_flag.
_name '_pd_instr_cons_illum_flag'
_category pd_instr
_list no
_type char
loop_
_enumeration
yes
no
_definition
;
Use 'yes' for instruments where the divergence slit is
theta-compensated to yield a constant illumination length
(also see '_pd_instr_cons_illum_len').
For other flat-plate instruments, where the illumination
length changes with 2\q, specify 'no'. Note that
if the length is know, it may be specified using
'_pd_instr_var_illum_len'.
;
_name '_pd_instr_cons_illum_len'
_category pd_instr
_list no
_type numb
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'millimetres'
*1.0
'_cm'
'centimetres'
*10.
_definition
;
Length of the specimen that is illuminated by the radiation
source (in millimetres).
Use _pd_instr_cons_illum_len for instruments where
the illumination length does not vary with 2\q, by
adjustment of the divergence slits (sometimes known
as \q-compensated slits).
Use _pd_instr_cons_illum_len for instruments where
the divergence slit is fixed so that the illumination
length varies with 2\q when the length is known.
;
loop_
_name
'_pd_instr_dist_src/mono'
'_pd_instr_dist_mono/samp'
'_pd_instr_dist_src/samp'
'_pd_instr_dist_samp/anal'
'_pd_instr_dist_anal/detc'
'_pd_instr_dist_samp/detc'
_category pd_instr
_type numb
loop_
_units_extension
_units_description
_units_conversion
' '
'millimetres'
*1.0
'_cm'
'centimetres'
*10.
'_m'
'metres'
*1000.
_enumeration_range 0.0:
_list both
_definition
;
Specifies distances relevant to the instrument geometry:
dist_src/mono, the distance from the radiation source
to the monochromator,
dist_mono/samp, the distance from the monochromator to
the specimen,
dist_src/samp, the distance from the radiation source
to the specimen,
dist_samp/anal, the distance from the specimen to the
analyser,
dist_anal/detc, the distance from the analyser to the
detector,
dist_samp/detc, the distance from the specimen to the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use. Also, _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
For multiple detector instruments it may be necessary
to loop _pd_instr_dist_*detc values with the detector
id's (_pd_calib_detector_id).
;
loop_
_name
'_pd_instr_dist_src/mono'
'_pd_instr_dist_mono/samp'
'_pd_instr_dist_src/samp'
'_pd_instr_dist_samp/anal'
'_pd_instr_dist_anal/detc'
'_pd_instr_dist_samp/detc'
_category pd_instr
_type numb
loop_
_units_extension
_units_description
_units_conversion
' '
'millimetres'
*1.0
'_cm'
'centimetres'
*10.
'_m'
'metres'
*1000.
_enumeration_range 0.0:
_list both
_definition
;
Specifies distances relevant to the instrument geometry:
dist_src/mono, the distance from the radiation source
to the monochromator,
dist_mono/samp, the distance from the monochromator to
the specimen,
dist_src/samp, the distance from the radiation source
to the specimen,
dist_samp/anal, the distance from the specimen to the
analyser,
dist_anal/detc, the distance from the analyser to the
detector,
dist_samp/detc, the distance from the specimen to the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use. Also, _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
For multiple detector instruments it may be necessary
to loop _pd_instr_dist_*detc values with the detector
id's (_pd_calib_detector_id).
;
loop_
_name
'_pd_instr_dist_src/mono'
'_pd_instr_dist_mono/samp'
'_pd_instr_dist_src/samp'
'_pd_instr_dist_samp/anal'
'_pd_instr_dist_anal/detc'
'_pd_instr_dist_samp/detc'
_category pd_instr
_type numb
loop_
_units_extension
_units_description
_units_conversion
' '
'millimetres'
*1.0
'_cm'
'centimetres'
*10.
'_m'
'metres'
*1000.
_enumeration_range 0.0:
_list both
_definition
;
Specifies distances relevant to the instrument geometry:
dist_src/mono, the distance from the radiation source
to the monochromator,
dist_mono/samp, the distance from the monochromator to
the specimen,
dist_src/samp, the distance from the radiation source
to the specimen,
dist_samp/anal, the distance from the specimen to the
analyser,
dist_anal/detc, the distance from the analyser to the
detector,
dist_samp/detc, the distance from the specimen to the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use. Also, _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
For multiple detector instruments it may be necessary
to loop _pd_instr_dist_*detc values with the detector
id's (_pd_calib_detector_id).
;
loop_
_name
'_pd_instr_dist_src/mono'
'_pd_instr_dist_mono/samp'
'_pd_instr_dist_src/samp'
'_pd_instr_dist_samp/anal'
'_pd_instr_dist_anal/detc'
'_pd_instr_dist_samp/detc'
_category pd_instr
_type numb
loop_
_units_extension
_units_description
_units_conversion
' '
'millimetres'
*1.0
'_cm'
'centimetres'
*10.
'_m'
'metres'
*1000.
_enumeration_range 0.0:
_list both
_definition
;
Specifies distances relevant to the instrument geometry:
dist_src/mono, the distance from the radiation source
to the monochromator,
dist_mono/samp, the distance from the monochromator to
the specimen,
dist_src/samp, the distance from the radiation source
to the specimen,
dist_samp/anal, the distance from the specimen to the
analyser,
dist_anal/detc, the distance from the analyser to the
detector,
dist_samp/detc, the distance from the specimen to the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use. Also, _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
For multiple detector instruments it may be necessary
to loop _pd_instr_dist_*detc values with the detector
id's (_pd_calib_detector_id).
;
loop_
_name
'_pd_instr_dist_src/mono'
'_pd_instr_dist_mono/samp'
'_pd_instr_dist_src/samp'
'_pd_instr_dist_samp/anal'
'_pd_instr_dist_anal/detc'
'_pd_instr_dist_samp/detc'
_category pd_instr
_type numb
loop_
_units_extension
_units_description
_units_conversion
' '
'millimetres'
*1.0
'_cm'
'centimetres'
*10.
'_m'
'metres'
*1000.
_enumeration_range 0.0:
_list both
_definition
;
Specifies distances relevant to the instrument geometry:
dist_src/mono, the distance from the radiation source
to the monochromator,
dist_mono/samp, the distance from the monochromator to
the specimen,
dist_src/samp, the distance from the radiation source
to the specimen,
dist_samp/anal, the distance from the specimen to the
analyser,
dist_anal/detc, the distance from the analyser to the
detector,
dist_samp/detc, the distance from the specimen to the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use. Also, _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
For multiple detector instruments it may be necessary
to loop _pd_instr_dist_*detc values with the detector
id's (_pd_calib_detector_id).
;
loop_
_name
'_pd_instr_dist_src/mono'
'_pd_instr_dist_mono/samp'
'_pd_instr_dist_src/samp'
'_pd_instr_dist_samp/anal'
'_pd_instr_dist_anal/detc'
'_pd_instr_dist_samp/detc'
_category pd_instr
_type numb
loop_
_units_extension
_units_description
_units_conversion
' '
'millimetres'
*1.0
'_cm'
'centimetres'
*10.
'_m'
'metres'
*1000.
_enumeration_range 0.0:
_list both
_definition
;
Specifies distances relevant to the instrument geometry:
dist_src/mono, the distance from the radiation source
to the monochromator,
dist_mono/samp, the distance from the monochromator to
the specimen,
dist_src/samp, the distance from the radiation source
to the specimen,
dist_samp/anal, the distance from the specimen to the
analyser,
dist_anal/detc, the distance from the analyser to the
detector,
dist_samp/detc, the distance from the specimen to the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use. Also, _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
For multiple detector instruments it may be necessary
to loop _pd_instr_dist_*detc values with the detector
id's (_pd_calib_detector_id).
;
loop_
_name
'_pd_instr_divg_ax_src/mono'
'_pd_instr_divg_ax_mono/samp'
'_pd_instr_divg_ax_src/samp'
'_pd_instr_divg_ax_samp/anal'
'_pd_instr_divg_ax_anal/detc'
'_pd_instr_divg_ax_samp/detc'
_category pd_instr
_type numb
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'degrees'
*1.0
'_min'
'minutes'
/60.
'_sec'
'seconds'
/3600.
_definition
;
Describes collimation in the axial direction
(perpendicular to the plane containing the incident
and diffracted beams) for the instrument.
Values are the maximum divergence angle
as limited by slits or other beam-line optics other
than Soller slits (see _pd_instr_soller_ax_).
ax_src/mono, collimation between the radiation source
and the monochromator,
ax_mono/samp, collimation between the monochromator and
the specimen,
ax_src/samp, collimation between the radiation source
and the specimen,
ax_samp/anal, collimation between the specimen and the
analyser,
ax_anal/detc, collimation between the analyser and the
detector,
ax_samp/detc, collimation between the specimen and the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use and _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
;
loop_
_name
'_pd_instr_divg_ax_src/mono'
'_pd_instr_divg_ax_mono/samp'
'_pd_instr_divg_ax_src/samp'
'_pd_instr_divg_ax_samp/anal'
'_pd_instr_divg_ax_anal/detc'
'_pd_instr_divg_ax_samp/detc'
_category pd_instr
_type numb
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'degrees'
*1.0
'_min'
'minutes'
/60.
'_sec'
'seconds'
/3600.
_definition
;
Describes collimation in the axial direction
(perpendicular to the plane containing the incident
and diffracted beams) for the instrument.
Values are the maximum divergence angle
as limited by slits or other beam-line optics other
than Soller slits (see _pd_instr_soller_ax_).
ax_src/mono, collimation between the radiation source
and the monochromator,
ax_mono/samp, collimation between the monochromator and
the specimen,
ax_src/samp, collimation between the radiation source
and the specimen,
ax_samp/anal, collimation between the specimen and the
analyser,
ax_anal/detc, collimation between the analyser and the
detector,
ax_samp/detc, collimation between the specimen and the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use and _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
;
loop_
_name
'_pd_instr_divg_ax_src/mono'
'_pd_instr_divg_ax_mono/samp'
'_pd_instr_divg_ax_src/samp'
'_pd_instr_divg_ax_samp/anal'
'_pd_instr_divg_ax_anal/detc'
'_pd_instr_divg_ax_samp/detc'
_category pd_instr
_type numb
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'degrees'
*1.0
'_min'
'minutes'
/60.
'_sec'
'seconds'
/3600.
_definition
;
Describes collimation in the axial direction
(perpendicular to the plane containing the incident
and diffracted beams) for the instrument.
Values are the maximum divergence angle
as limited by slits or other beam-line optics other
than Soller slits (see _pd_instr_soller_ax_).
ax_src/mono, collimation between the radiation source
and the monochromator,
ax_mono/samp, collimation between the monochromator and
the specimen,
ax_src/samp, collimation between the radiation source
and the specimen,
ax_samp/anal, collimation between the specimen and the
analyser,
ax_anal/detc, collimation between the analyser and the
detector,
ax_samp/detc, collimation between the specimen and the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use and _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
;
loop_
_name
'_pd_instr_divg_ax_src/mono'
'_pd_instr_divg_ax_mono/samp'
'_pd_instr_divg_ax_src/samp'
'_pd_instr_divg_ax_samp/anal'
'_pd_instr_divg_ax_anal/detc'
'_pd_instr_divg_ax_samp/detc'
_category pd_instr
_type numb
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'degrees'
*1.0
'_min'
'minutes'
/60.
'_sec'
'seconds'
/3600.
_definition
;
Describes collimation in the axial direction
(perpendicular to the plane containing the incident
and diffracted beams) for the instrument.
Values are the maximum divergence angle
as limited by slits or other beam-line optics other
than Soller slits (see _pd_instr_soller_ax_).
ax_src/mono, collimation between the radiation source
and the monochromator,
ax_mono/samp, collimation between the monochromator and
the specimen,
ax_src/samp, collimation between the radiation source
and the specimen,
ax_samp/anal, collimation between the specimen and the
analyser,
ax_anal/detc, collimation between the analyser and the
detector,
ax_samp/detc, collimation between the specimen and the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use and _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
;
loop_
_name
'_pd_instr_divg_ax_src/mono'
'_pd_instr_divg_ax_mono/samp'
'_pd_instr_divg_ax_src/samp'
'_pd_instr_divg_ax_samp/anal'
'_pd_instr_divg_ax_anal/detc'
'_pd_instr_divg_ax_samp/detc'
_category pd_instr
_type numb
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'degrees'
*1.0
'_min'
'minutes'
/60.
'_sec'
'seconds'
/3600.
_definition
;
Describes collimation in the axial direction
(perpendicular to the plane containing the incident
and diffracted beams) for the instrument.
Values are the maximum divergence angle
as limited by slits or other beam-line optics other
than Soller slits (see _pd_instr_soller_ax_).
ax_src/mono, collimation between the radiation source
and the monochromator,
ax_mono/samp, collimation between the monochromator and
the specimen,
ax_src/samp, collimation between the radiation source
and the specimen,
ax_samp/anal, collimation between the specimen and the
analyser,
ax_anal/detc, collimation between the analyser and the
detector,
ax_samp/detc, collimation between the specimen and the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use and _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
;
loop_
_name
'_pd_instr_divg_ax_src/mono'
'_pd_instr_divg_ax_mono/samp'
'_pd_instr_divg_ax_src/samp'
'_pd_instr_divg_ax_samp/anal'
'_pd_instr_divg_ax_anal/detc'
'_pd_instr_divg_ax_samp/detc'
_category pd_instr
_type numb
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'degrees'
*1.0
'_min'
'minutes'
/60.
'_sec'
'seconds'
/3600.
_definition
;
Describes collimation in the axial direction
(perpendicular to the plane containing the incident
and diffracted beams) for the instrument.
Values are the maximum divergence angle
as limited by slits or other beam-line optics other
than Soller slits (see _pd_instr_soller_ax_).
ax_src/mono, collimation between the radiation source
and the monochromator,
ax_mono/samp, collimation between the monochromator and
the specimen,
ax_src/samp, collimation between the radiation source
and the specimen,
ax_samp/anal, collimation between the specimen and the
analyser,
ax_anal/detc, collimation between the analyser and the
detector,
ax_samp/detc, collimation between the specimen and the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use and _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
;
loop_
_name
'_pd_instr_divg_eq_src/mono'
'_pd_instr_divg_eq_mono/samp'
'_pd_instr_divg_eq_src/samp'
'_pd_instr_divg_eq_samp/anal'
'_pd_instr_divg_eq_anal/detc'
'_pd_instr_divg_eq_samp/detc'
_category pd_instr
_type numb
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'degrees'
*1.0
'_min'
'minutes'
/60.
'_sec'
'seconds'
/3600.
_definition
;
Describes collimation in the equatorial plane (the plane
containing the incident and diffracted beams) for
the instrument. Values are the maximum divergence angle
as limited by slits or other beam-line optics
other than Soller slits (see _pd_instr_soller_eq_).
eq_src/mono, collimation between the radiation source
and the monochromator,
eq_mono/samp, collimation between the monochromator and
the specimen,
eq_src/samp, collimation between the radiation source
and the specimen,
eq_samp/anal, collimation between the specimen and the
analyser,
eq_anal/detc, collimation between the analyser and the
detector,
eq_samp/detc, collimation between the specimen and the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use and _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
;
loop_
_name
'_pd_instr_divg_eq_src/mono'
'_pd_instr_divg_eq_mono/samp'
'_pd_instr_divg_eq_src/samp'
'_pd_instr_divg_eq_samp/anal'
'_pd_instr_divg_eq_anal/detc'
'_pd_instr_divg_eq_samp/detc'
_category pd_instr
_type numb
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'degrees'
*1.0
'_min'
'minutes'
/60.
'_sec'
'seconds'
/3600.
_definition
;
Describes collimation in the equatorial plane (the plane
containing the incident and diffracted beams) for
the instrument. Values are the maximum divergence angle
as limited by slits or other beam-line optics
other than Soller slits (see _pd_instr_soller_eq_).
eq_src/mono, collimation between the radiation source
and the monochromator,
eq_mono/samp, collimation between the monochromator and
the specimen,
eq_src/samp, collimation between the radiation source
and the specimen,
eq_samp/anal, collimation between the specimen and the
analyser,
eq_anal/detc, collimation between the analyser and the
detector,
eq_samp/detc, collimation between the specimen and the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use and _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
;
loop_
_name
'_pd_instr_divg_eq_src/mono'
'_pd_instr_divg_eq_mono/samp'
'_pd_instr_divg_eq_src/samp'
'_pd_instr_divg_eq_samp/anal'
'_pd_instr_divg_eq_anal/detc'
'_pd_instr_divg_eq_samp/detc'
_category pd_instr
_type numb
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'degrees'
*1.0
'_min'
'minutes'
/60.
'_sec'
'seconds'
/3600.
_definition
;
Describes collimation in the equatorial plane (the plane
containing the incident and diffracted beams) for
the instrument. Values are the maximum divergence angle
as limited by slits or other beam-line optics
other than Soller slits (see _pd_instr_soller_eq_).
eq_src/mono, collimation between the radiation source
and the monochromator,
eq_mono/samp, collimation between the monochromator and
the specimen,
eq_src/samp, collimation between the radiation source
and the specimen,
eq_samp/anal, collimation between the specimen and the
analyser,
eq_anal/detc, collimation between the analyser and the
detector,
eq_samp/detc, collimation between the specimen and the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use and _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
;
loop_
_name
'_pd_instr_divg_eq_src/mono'
'_pd_instr_divg_eq_mono/samp'
'_pd_instr_divg_eq_src/samp'
'_pd_instr_divg_eq_samp/anal'
'_pd_instr_divg_eq_anal/detc'
'_pd_instr_divg_eq_samp/detc'
_category pd_instr
_type numb
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'degrees'
*1.0
'_min'
'minutes'
/60.
'_sec'
'seconds'
/3600.
_definition
;
Describes collimation in the equatorial plane (the plane
containing the incident and diffracted beams) for
the instrument. Values are the maximum divergence angle
as limited by slits or other beam-line optics
other than Soller slits (see _pd_instr_soller_eq_).
eq_src/mono, collimation between the radiation source
and the monochromator,
eq_mono/samp, collimation between the monochromator and
the specimen,
eq_src/samp, collimation between the radiation source
and the specimen,
eq_samp/anal, collimation between the specimen and the
analyser,
eq_anal/detc, collimation between the analyser and the
detector,
eq_samp/detc, collimation between the specimen and the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use and _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
;
loop_
_name
'_pd_instr_divg_eq_src/mono'
'_pd_instr_divg_eq_mono/samp'
'_pd_instr_divg_eq_src/samp'
'_pd_instr_divg_eq_samp/anal'
'_pd_instr_divg_eq_anal/detc'
'_pd_instr_divg_eq_samp/detc'
_category pd_instr
_type numb
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'degrees'
*1.0
'_min'
'minutes'
/60.
'_sec'
'seconds'
/3600.
_definition
;
Describes collimation in the equatorial plane (the plane
containing the incident and diffracted beams) for
the instrument. Values are the maximum divergence angle
as limited by slits or other beam-line optics
other than Soller slits (see _pd_instr_soller_eq_).
eq_src/mono, collimation between the radiation source
and the monochromator,
eq_mono/samp, collimation between the monochromator and
the specimen,
eq_src/samp, collimation between the radiation source
and the specimen,
eq_samp/anal, collimation between the specimen and the
analyser,
eq_anal/detc, collimation between the analyser and the
detector,
eq_samp/detc, collimation between the specimen and the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use and _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
;
loop_
_name
'_pd_instr_divg_eq_src/mono'
'_pd_instr_divg_eq_mono/samp'
'_pd_instr_divg_eq_src/samp'
'_pd_instr_divg_eq_samp/anal'
'_pd_instr_divg_eq_anal/detc'
'_pd_instr_divg_eq_samp/detc'
_category pd_instr
_type numb
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'degrees'
*1.0
'_min'
'minutes'
/60.
'_sec'
'seconds'
/3600.
_definition
;
Describes collimation in the equatorial plane (the plane
containing the incident and diffracted beams) for
the instrument. Values are the maximum divergence angle
as limited by slits or other beam-line optics
other than Soller slits (see _pd_instr_soller_eq_).
eq_src/mono, collimation between the radiation source
and the monochromator,
eq_mono/samp, collimation between the monochromator and
the specimen,
eq_src/samp, collimation between the radiation source
and the specimen,
eq_samp/anal, collimation between the specimen and the
analyser,
eq_anal/detc, collimation between the analyser and the
detector,
eq_samp/detc, collimation between the specimen and the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use and _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
;
_name '_pd_instr_geometry' _category pd_instr _type char loop_ _example Bragg-Brentano Guinier ; Parallel beam non-focussing optics with channel cut monochromator and linear position sensitive detector ; _definition ; A description of the diffractometer type or geometry. ;
_name '_pd_instr_location'
_category pd_instr
_type char
_example 'SEPD diffractometer, IPNS, Argonne National Lab (USA)'
_definition
;
The name and location of the instrument where measurements
were made. This is used primarily to identify datasets
measured away from the author's home facility, at shared
resources such as a reactor or spallation source.
;
loop_
_name
'_pd_instr_monochr_pre_spec'
'_pd_instr_monochr_post_spec'
_category pd_instr
_type char
_list both
loop_
_example
'Zr filter'
'Ge 220'
'none'
'equatorial mounted graphite (0001)'
'Si (111), antiparallel'
_definition
;
Indicates the method used to obtain monochromatic radiation.
Use _pd_instr_monochr_pre_spec to describe the primary beam
monochromator (pre-specimen monochromation). Use
_pd_instr_monochr_post_spec to specify the
post-diffraction analyzer (post-specimen) monochromation.
When a monochromator crystal is used, the material and the
indices of the Bragg reflection are specified.
Note that monochromators may have either 'parallel' or
'anti-parallel' orientation. It is assumed that the
geometry is parallel unless specified otherwise.
Note that in a parallel geometry, the position of the
monochromator allows the incident beam and the final
post-specimen and post-monochromator beam to be as
close to parallel as possible. In a parallel geometry,
the diffracting planes in the sample and monochromator
will be parallel when 2\q~monochromator~ is equal to
2\q~specimen~ while for an anti-parallel geometry, the
diffracting planes in the sample and monochromator will
be perpendicular when 2\q~monochromator~ is equal to
[90 - 2\q~specimen~].
;
loop_
_name
'_pd_instr_monochr_pre_spec'
'_pd_instr_monochr_post_spec'
_category pd_instr
_type char
_list both
loop_
_example
'Zr filter'
'Ge 220'
'none'
'equatorial mounted graphite (0001)'
'Si (111), antiparallel'
_definition
;
Indicates the method used to obtain monochromatic radiation.
Use _pd_instr_monochr_pre_spec to describe the primary beam
monochromator (pre-specimen monochromation). Use
_pd_instr_monochr_post_spec to specify the
post-diffraction analyzer (post-specimen) monochromation.
When a monochromator crystal is used, the material and the
indices of the Bragg reflection are specified.
Note that monochromators may have either 'parallel' or
'anti-parallel' orientation. It is assumed that the
geometry is parallel unless specified otherwise.
Note that in a parallel geometry, the position of the
monochromator allows the incident beam and the final
post-specimen and post-monochromator beam to be as
close to parallel as possible. In a parallel geometry,
the diffracting planes in the sample and monochromator
will be parallel when 2\q~monochromator~ is equal to
2\q~specimen~ while for an anti-parallel geometry, the
diffracting planes in the sample and monochromator will
be perpendicular when 2\q~monochromator~ is equal to
[90 - 2\q~specimen~].
;
data_pd_instr_radiation_probe.
_name '_pd_instr_radiation_probe'
_category pd_instr
_type char
loop_
_enumeration
x-ray
neutron
electron
_definition
;
Code for the type of radiation used. It is strongly encouraged
that this field be specified for all powder diffraction data
so that the probe radiation can be simply determined.
;
loop_
_name
'_pd_instr_slit_ax_src/mono'
'_pd_instr_slit_ax_mono/samp'
'_pd_instr_slit_ax_src/samp'
'_pd_instr_slit_ax_samp/anal'
'_pd_instr_slit_ax_anal/detc'
'_pd_instr_slit_ax_samp/detc'
_category pd_instr
_type numb
_enumeration_range 0.0:
_definition
;
Describes collimation in the axial direction
(perpendicular to the plane containing the incident
and diffracted beams) for the instrument as a slit width
(as opposed to a divergence angle.)
Values are the width of the slit (in millimetres) defining:
ax_src/mono, collimation between the radiation source
and the monochromator,
ax_mono/samp, collimation between the monochromator and
the specimen,
ax_src/samp, collimation between the radiation source
and the specimen,
ax_samp/anal, collimation between the specimen and the
analyser,
ax_anal/detc, collimation between the analyser and the
detector,
ax_samp/detc, collimation between the specimen and the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use and _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
;
loop_
_name
'_pd_instr_slit_ax_src/mono'
'_pd_instr_slit_ax_mono/samp'
'_pd_instr_slit_ax_src/samp'
'_pd_instr_slit_ax_samp/anal'
'_pd_instr_slit_ax_anal/detc'
'_pd_instr_slit_ax_samp/detc'
_category pd_instr
_type numb
_enumeration_range 0.0:
_definition
;
Describes collimation in the axial direction
(perpendicular to the plane containing the incident
and diffracted beams) for the instrument as a slit width
(as opposed to a divergence angle.)
Values are the width of the slit (in millimetres) defining:
ax_src/mono, collimation between the radiation source
and the monochromator,
ax_mono/samp, collimation between the monochromator and
the specimen,
ax_src/samp, collimation between the radiation source
and the specimen,
ax_samp/anal, collimation between the specimen and the
analyser,
ax_anal/detc, collimation between the analyser and the
detector,
ax_samp/detc, collimation between the specimen and the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use and _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
;
loop_
_name
'_pd_instr_slit_ax_src/mono'
'_pd_instr_slit_ax_mono/samp'
'_pd_instr_slit_ax_src/samp'
'_pd_instr_slit_ax_samp/anal'
'_pd_instr_slit_ax_anal/detc'
'_pd_instr_slit_ax_samp/detc'
_category pd_instr
_type numb
_enumeration_range 0.0:
_definition
;
Describes collimation in the axial direction
(perpendicular to the plane containing the incident
and diffracted beams) for the instrument as a slit width
(as opposed to a divergence angle.)
Values are the width of the slit (in millimetres) defining:
ax_src/mono, collimation between the radiation source
and the monochromator,
ax_mono/samp, collimation between the monochromator and
the specimen,
ax_src/samp, collimation between the radiation source
and the specimen,
ax_samp/anal, collimation between the specimen and the
analyser,
ax_anal/detc, collimation between the analyser and the
detector,
ax_samp/detc, collimation between the specimen and the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use and _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
;
loop_
_name
'_pd_instr_slit_ax_src/mono'
'_pd_instr_slit_ax_mono/samp'
'_pd_instr_slit_ax_src/samp'
'_pd_instr_slit_ax_samp/anal'
'_pd_instr_slit_ax_anal/detc'
'_pd_instr_slit_ax_samp/detc'
_category pd_instr
_type numb
_enumeration_range 0.0:
_definition
;
Describes collimation in the axial direction
(perpendicular to the plane containing the incident
and diffracted beams) for the instrument as a slit width
(as opposed to a divergence angle.)
Values are the width of the slit (in millimetres) defining:
ax_src/mono, collimation between the radiation source
and the monochromator,
ax_mono/samp, collimation between the monochromator and
the specimen,
ax_src/samp, collimation between the radiation source
and the specimen,
ax_samp/anal, collimation between the specimen and the
analyser,
ax_anal/detc, collimation between the analyser and the
detector,
ax_samp/detc, collimation between the specimen and the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use and _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
;
loop_
_name
'_pd_instr_slit_ax_src/mono'
'_pd_instr_slit_ax_mono/samp'
'_pd_instr_slit_ax_src/samp'
'_pd_instr_slit_ax_samp/anal'
'_pd_instr_slit_ax_anal/detc'
'_pd_instr_slit_ax_samp/detc'
_category pd_instr
_type numb
_enumeration_range 0.0:
_definition
;
Describes collimation in the axial direction
(perpendicular to the plane containing the incident
and diffracted beams) for the instrument as a slit width
(as opposed to a divergence angle.)
Values are the width of the slit (in millimetres) defining:
ax_src/mono, collimation between the radiation source
and the monochromator,
ax_mono/samp, collimation between the monochromator and
the specimen,
ax_src/samp, collimation between the radiation source
and the specimen,
ax_samp/anal, collimation between the specimen and the
analyser,
ax_anal/detc, collimation between the analyser and the
detector,
ax_samp/detc, collimation between the specimen and the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use and _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
;
loop_
_name
'_pd_instr_slit_ax_src/mono'
'_pd_instr_slit_ax_mono/samp'
'_pd_instr_slit_ax_src/samp'
'_pd_instr_slit_ax_samp/anal'
'_pd_instr_slit_ax_anal/detc'
'_pd_instr_slit_ax_samp/detc'
_category pd_instr
_type numb
_enumeration_range 0.0:
_definition
;
Describes collimation in the axial direction
(perpendicular to the plane containing the incident
and diffracted beams) for the instrument as a slit width
(as opposed to a divergence angle.)
Values are the width of the slit (in millimetres) defining:
ax_src/mono, collimation between the radiation source
and the monochromator,
ax_mono/samp, collimation between the monochromator and
the specimen,
ax_src/samp, collimation between the radiation source
and the specimen,
ax_samp/anal, collimation between the specimen and the
analyser,
ax_anal/detc, collimation between the analyser and the
detector,
ax_samp/detc, collimation between the specimen and the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use and _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
;
loop_
_name
'_pd_instr_slit_eq_src/mono'
'_pd_instr_slit_eq_mono/samp'
'_pd_instr_slit_eq_src/samp'
'_pd_instr_slit_eq_samp/anal'
'_pd_instr_slit_eq_anal/detc'
'_pd_instr_slit_eq_samp/detc'
_category pd_instr
_type numb
_enumeration_range 0.0:
_definition
;
Describes collimation in the equatorial plane (the plane
containing the incident and diffracted beams) for the
instrument as a slit width (as opposed to a divergence angle.)
Values are the width of the slit (in millimetres) defining:
eq_src/mono, collimation between the radiation source
and the monochromator,
eq_mono/samp, collimation between the monochromator and
the specimen,
eq_src/samp, collimation between the radiation source
and the specimen,
eq_samp/anal, collimation between the specimen and the
analyser,
eq_anal/detc, collimation between the analyser and the
detector,
eq_samp/detc, collimation between the specimen and the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use and _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
;
loop_
_name
'_pd_instr_slit_eq_src/mono'
'_pd_instr_slit_eq_mono/samp'
'_pd_instr_slit_eq_src/samp'
'_pd_instr_slit_eq_samp/anal'
'_pd_instr_slit_eq_anal/detc'
'_pd_instr_slit_eq_samp/detc'
_category pd_instr
_type numb
_enumeration_range 0.0:
_definition
;
Describes collimation in the equatorial plane (the plane
containing the incident and diffracted beams) for the
instrument as a slit width (as opposed to a divergence angle.)
Values are the width of the slit (in millimetres) defining:
eq_src/mono, collimation between the radiation source
and the monochromator,
eq_mono/samp, collimation between the monochromator and
the specimen,
eq_src/samp, collimation between the radiation source
and the specimen,
eq_samp/anal, collimation between the specimen and the
analyser,
eq_anal/detc, collimation between the analyser and the
detector,
eq_samp/detc, collimation between the specimen and the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use and _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
;
loop_
_name
'_pd_instr_slit_eq_src/mono'
'_pd_instr_slit_eq_mono/samp'
'_pd_instr_slit_eq_src/samp'
'_pd_instr_slit_eq_samp/anal'
'_pd_instr_slit_eq_anal/detc'
'_pd_instr_slit_eq_samp/detc'
_category pd_instr
_type numb
_enumeration_range 0.0:
_definition
;
Describes collimation in the equatorial plane (the plane
containing the incident and diffracted beams) for the
instrument as a slit width (as opposed to a divergence angle.)
Values are the width of the slit (in millimetres) defining:
eq_src/mono, collimation between the radiation source
and the monochromator,
eq_mono/samp, collimation between the monochromator and
the specimen,
eq_src/samp, collimation between the radiation source
and the specimen,
eq_samp/anal, collimation between the specimen and the
analyser,
eq_anal/detc, collimation between the analyser and the
detector,
eq_samp/detc, collimation between the specimen and the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use and _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
;
loop_
_name
'_pd_instr_slit_eq_src/mono'
'_pd_instr_slit_eq_mono/samp'
'_pd_instr_slit_eq_src/samp'
'_pd_instr_slit_eq_samp/anal'
'_pd_instr_slit_eq_anal/detc'
'_pd_instr_slit_eq_samp/detc'
_category pd_instr
_type numb
_enumeration_range 0.0:
_definition
;
Describes collimation in the equatorial plane (the plane
containing the incident and diffracted beams) for the
instrument as a slit width (as opposed to a divergence angle.)
Values are the width of the slit (in millimetres) defining:
eq_src/mono, collimation between the radiation source
and the monochromator,
eq_mono/samp, collimation between the monochromator and
the specimen,
eq_src/samp, collimation between the radiation source
and the specimen,
eq_samp/anal, collimation between the specimen and the
analyser,
eq_anal/detc, collimation between the analyser and the
detector,
eq_samp/detc, collimation between the specimen and the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use and _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
;
loop_
_name
'_pd_instr_slit_eq_src/mono'
'_pd_instr_slit_eq_mono/samp'
'_pd_instr_slit_eq_src/samp'
'_pd_instr_slit_eq_samp/anal'
'_pd_instr_slit_eq_anal/detc'
'_pd_instr_slit_eq_samp/detc'
_category pd_instr
_type numb
_enumeration_range 0.0:
_definition
;
Describes collimation in the equatorial plane (the plane
containing the incident and diffracted beams) for the
instrument as a slit width (as opposed to a divergence angle.)
Values are the width of the slit (in millimetres) defining:
eq_src/mono, collimation between the radiation source
and the monochromator,
eq_mono/samp, collimation between the monochromator and
the specimen,
eq_src/samp, collimation between the radiation source
and the specimen,
eq_samp/anal, collimation between the specimen and the
analyser,
eq_anal/detc, collimation between the analyser and the
detector,
eq_samp/detc, collimation between the specimen and the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use and _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
;
loop_
_name
'_pd_instr_slit_eq_src/mono'
'_pd_instr_slit_eq_mono/samp'
'_pd_instr_slit_eq_src/samp'
'_pd_instr_slit_eq_samp/anal'
'_pd_instr_slit_eq_anal/detc'
'_pd_instr_slit_eq_samp/detc'
_category pd_instr
_type numb
_enumeration_range 0.0:
_definition
;
Describes collimation in the equatorial plane (the plane
containing the incident and diffracted beams) for the
instrument as a slit width (as opposed to a divergence angle.)
Values are the width of the slit (in millimetres) defining:
eq_src/mono, collimation between the radiation source
and the monochromator,
eq_mono/samp, collimation between the monochromator and
the specimen,
eq_src/samp, collimation between the radiation source
and the specimen,
eq_samp/anal, collimation between the specimen and the
analyser,
eq_anal/detc, collimation between the analyser and the
detector,
eq_samp/detc, collimation between the specimen and the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use and _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
;
loop_
_name
'_pd_instr_soller_ax_src/mono'
'_pd_instr_soller_ax_mono/samp'
'_pd_instr_soller_ax_src/samp'
'_pd_instr_soller_ax_samp/anal'
'_pd_instr_soller_ax_anal/detc'
'_pd_instr_soller_ax_samp/detc'
_category pd_instr
_type numb
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'degrees'
*1.0
'_min'
'minutes'
/60.
'_sec'
'seconds'
/3600.
_definition
;
Describes collimation in the axial direction
(perpendicular to the plane containing the incident
and diffracted beams) for the instrument.
Values are the maximum divergence angle
as limited by Soller slits located between:
ax_src/mono, collimation between the radiation source
and the monochromator,
ax_mono/samp, collimation between the monochromator and
the specimen,
ax_src/samp, collimation between the radiation source
and the specimen,
ax_samp/anal, collimation between the specimen and the
analyser,
ax_anal/detc, collimation between the analyser and the
detector,
ax_samp/detc, collimation between the specimen and the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use and _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
;
loop_
_name
'_pd_instr_soller_ax_src/mono'
'_pd_instr_soller_ax_mono/samp'
'_pd_instr_soller_ax_src/samp'
'_pd_instr_soller_ax_samp/anal'
'_pd_instr_soller_ax_anal/detc'
'_pd_instr_soller_ax_samp/detc'
_category pd_instr
_type numb
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'degrees'
*1.0
'_min'
'minutes'
/60.
'_sec'
'seconds'
/3600.
_definition
;
Describes collimation in the axial direction
(perpendicular to the plane containing the incident
and diffracted beams) for the instrument.
Values are the maximum divergence angle
as limited by Soller slits located between:
ax_src/mono, collimation between the radiation source
and the monochromator,
ax_mono/samp, collimation between the monochromator and
the specimen,
ax_src/samp, collimation between the radiation source
and the specimen,
ax_samp/anal, collimation between the specimen and the
analyser,
ax_anal/detc, collimation between the analyser and the
detector,
ax_samp/detc, collimation between the specimen and the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use and _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
;
loop_
_name
'_pd_instr_soller_ax_src/mono'
'_pd_instr_soller_ax_mono/samp'
'_pd_instr_soller_ax_src/samp'
'_pd_instr_soller_ax_samp/anal'
'_pd_instr_soller_ax_anal/detc'
'_pd_instr_soller_ax_samp/detc'
_category pd_instr
_type numb
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'degrees'
*1.0
'_min'
'minutes'
/60.
'_sec'
'seconds'
/3600.
_definition
;
Describes collimation in the axial direction
(perpendicular to the plane containing the incident
and diffracted beams) for the instrument.
Values are the maximum divergence angle
as limited by Soller slits located between:
ax_src/mono, collimation between the radiation source
and the monochromator,
ax_mono/samp, collimation between the monochromator and
the specimen,
ax_src/samp, collimation between the radiation source
and the specimen,
ax_samp/anal, collimation between the specimen and the
analyser,
ax_anal/detc, collimation between the analyser and the
detector,
ax_samp/detc, collimation between the specimen and the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use and _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
;
loop_
_name
'_pd_instr_soller_ax_src/mono'
'_pd_instr_soller_ax_mono/samp'
'_pd_instr_soller_ax_src/samp'
'_pd_instr_soller_ax_samp/anal'
'_pd_instr_soller_ax_anal/detc'
'_pd_instr_soller_ax_samp/detc'
_category pd_instr
_type numb
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'degrees'
*1.0
'_min'
'minutes'
/60.
'_sec'
'seconds'
/3600.
_definition
;
Describes collimation in the axial direction
(perpendicular to the plane containing the incident
and diffracted beams) for the instrument.
Values are the maximum divergence angle
as limited by Soller slits located between:
ax_src/mono, collimation between the radiation source
and the monochromator,
ax_mono/samp, collimation between the monochromator and
the specimen,
ax_src/samp, collimation between the radiation source
and the specimen,
ax_samp/anal, collimation between the specimen and the
analyser,
ax_anal/detc, collimation between the analyser and the
detector,
ax_samp/detc, collimation between the specimen and the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use and _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
;
loop_
_name
'_pd_instr_soller_ax_src/mono'
'_pd_instr_soller_ax_mono/samp'
'_pd_instr_soller_ax_src/samp'
'_pd_instr_soller_ax_samp/anal'
'_pd_instr_soller_ax_anal/detc'
'_pd_instr_soller_ax_samp/detc'
_category pd_instr
_type numb
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'degrees'
*1.0
'_min'
'minutes'
/60.
'_sec'
'seconds'
/3600.
_definition
;
Describes collimation in the axial direction
(perpendicular to the plane containing the incident
and diffracted beams) for the instrument.
Values are the maximum divergence angle
as limited by Soller slits located between:
ax_src/mono, collimation between the radiation source
and the monochromator,
ax_mono/samp, collimation between the monochromator and
the specimen,
ax_src/samp, collimation between the radiation source
and the specimen,
ax_samp/anal, collimation between the specimen and the
analyser,
ax_anal/detc, collimation between the analyser and the
detector,
ax_samp/detc, collimation between the specimen and the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use and _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
;
loop_
_name
'_pd_instr_soller_ax_src/mono'
'_pd_instr_soller_ax_mono/samp'
'_pd_instr_soller_ax_src/samp'
'_pd_instr_soller_ax_samp/anal'
'_pd_instr_soller_ax_anal/detc'
'_pd_instr_soller_ax_samp/detc'
_category pd_instr
_type numb
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'degrees'
*1.0
'_min'
'minutes'
/60.
'_sec'
'seconds'
/3600.
_definition
;
Describes collimation in the axial direction
(perpendicular to the plane containing the incident
and diffracted beams) for the instrument.
Values are the maximum divergence angle
as limited by Soller slits located between:
ax_src/mono, collimation between the radiation source
and the monochromator,
ax_mono/samp, collimation between the monochromator and
the specimen,
ax_src/samp, collimation between the radiation source
and the specimen,
ax_samp/anal, collimation between the specimen and the
analyser,
ax_anal/detc, collimation between the analyser and the
detector,
ax_samp/detc, collimation between the specimen and the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use and _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
;
loop_
_name
'_pd_instr_soller_eq_src/mono'
'_pd_instr_soller_eq_mono/samp'
'_pd_instr_soller_eq_src/samp'
'_pd_instr_soller_eq_samp/anal'
'_pd_instr_soller_eq_anal/detc'
'_pd_instr_soller_eq_samp/detc'
_category pd_instr
_type numb
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'degrees'
*1.0
'_min'
'minutes'
/60.
'_sec'
'seconds'
/3600.
_definition
;
Describes collimation in the equatorial plane (the plane
containing the incident and diffracted beams) for
the instrument. Values are the maximum divergence angle
as limited by Soller slits located between:
eq_src/mono, collimation between the radiation source
and the monochromator,
eq_mono/samp, collimation between the monochromator and
the specimen,
eq_src/samp, collimation between the radiation source
and the specimen,
eq_samp/anal, collimation between the specimen and the
analyser,
eq_anal/detc, collimation between the analyser and the
detector,
eq_samp/detc, collimation between the specimen and the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use and _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
;
loop_
_name
'_pd_instr_soller_eq_src/mono'
'_pd_instr_soller_eq_mono/samp'
'_pd_instr_soller_eq_src/samp'
'_pd_instr_soller_eq_samp/anal'
'_pd_instr_soller_eq_anal/detc'
'_pd_instr_soller_eq_samp/detc'
_category pd_instr
_type numb
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'degrees'
*1.0
'_min'
'minutes'
/60.
'_sec'
'seconds'
/3600.
_definition
;
Describes collimation in the equatorial plane (the plane
containing the incident and diffracted beams) for
the instrument. Values are the maximum divergence angle
as limited by Soller slits located between:
eq_src/mono, collimation between the radiation source
and the monochromator,
eq_mono/samp, collimation between the monochromator and
the specimen,
eq_src/samp, collimation between the radiation source
and the specimen,
eq_samp/anal, collimation between the specimen and the
analyser,
eq_anal/detc, collimation between the analyser and the
detector,
eq_samp/detc, collimation between the specimen and the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use and _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
;
loop_
_name
'_pd_instr_soller_eq_src/mono'
'_pd_instr_soller_eq_mono/samp'
'_pd_instr_soller_eq_src/samp'
'_pd_instr_soller_eq_samp/anal'
'_pd_instr_soller_eq_anal/detc'
'_pd_instr_soller_eq_samp/detc'
_category pd_instr
_type numb
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'degrees'
*1.0
'_min'
'minutes'
/60.
'_sec'
'seconds'
/3600.
_definition
;
Describes collimation in the equatorial plane (the plane
containing the incident and diffracted beams) for
the instrument. Values are the maximum divergence angle
as limited by Soller slits located between:
eq_src/mono, collimation between the radiation source
and the monochromator,
eq_mono/samp, collimation between the monochromator and
the specimen,
eq_src/samp, collimation between the radiation source
and the specimen,
eq_samp/anal, collimation between the specimen and the
analyser,
eq_anal/detc, collimation between the analyser and the
detector,
eq_samp/detc, collimation between the specimen and the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use and _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
;
loop_
_name
'_pd_instr_soller_eq_src/mono'
'_pd_instr_soller_eq_mono/samp'
'_pd_instr_soller_eq_src/samp'
'_pd_instr_soller_eq_samp/anal'
'_pd_instr_soller_eq_anal/detc'
'_pd_instr_soller_eq_samp/detc'
_category pd_instr
_type numb
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'degrees'
*1.0
'_min'
'minutes'
/60.
'_sec'
'seconds'
/3600.
_definition
;
Describes collimation in the equatorial plane (the plane
containing the incident and diffracted beams) for
the instrument. Values are the maximum divergence angle
as limited by Soller slits located between:
eq_src/mono, collimation between the radiation source
and the monochromator,
eq_mono/samp, collimation between the monochromator and
the specimen,
eq_src/samp, collimation between the radiation source
and the specimen,
eq_samp/anal, collimation between the specimen and the
analyser,
eq_anal/detc, collimation between the analyser and the
detector,
eq_samp/detc, collimation between the specimen and the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use and _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
;
loop_
_name
'_pd_instr_soller_eq_src/mono'
'_pd_instr_soller_eq_mono/samp'
'_pd_instr_soller_eq_src/samp'
'_pd_instr_soller_eq_samp/anal'
'_pd_instr_soller_eq_anal/detc'
'_pd_instr_soller_eq_samp/detc'
_category pd_instr
_type numb
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'degrees'
*1.0
'_min'
'minutes'
/60.
'_sec'
'seconds'
/3600.
_definition
;
Describes collimation in the equatorial plane (the plane
containing the incident and diffracted beams) for
the instrument. Values are the maximum divergence angle
as limited by Soller slits located between:
eq_src/mono, collimation between the radiation source
and the monochromator,
eq_mono/samp, collimation between the monochromator and
the specimen,
eq_src/samp, collimation between the radiation source
and the specimen,
eq_samp/anal, collimation between the specimen and the
analyser,
eq_anal/detc, collimation between the analyser and the
detector,
eq_samp/detc, collimation between the specimen and the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use and _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
;
loop_
_name
'_pd_instr_soller_eq_src/mono'
'_pd_instr_soller_eq_mono/samp'
'_pd_instr_soller_eq_src/samp'
'_pd_instr_soller_eq_samp/anal'
'_pd_instr_soller_eq_anal/detc'
'_pd_instr_soller_eq_samp/detc'
_category pd_instr
_type numb
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'degrees'
*1.0
'_min'
'minutes'
/60.
'_sec'
'seconds'
/3600.
_definition
;
Describes collimation in the equatorial plane (the plane
containing the incident and diffracted beams) for
the instrument. Values are the maximum divergence angle
as limited by Soller slits located between:
eq_src/mono, collimation between the radiation source
and the monochromator,
eq_mono/samp, collimation between the monochromator and
the specimen,
eq_src/samp, collimation between the radiation source
and the specimen,
eq_samp/anal, collimation between the specimen and the
analyser,
eq_anal/detc, collimation between the analyser and the
detector,
eq_samp/detc, collimation between the specimen and the
detector.
Note, _src/samp is used in place of _src/mono and _mono/samp,
if there is no monochromator in use and _samp/detc is used
in place of _samp/anal and _anal/detc, if there is no
analyser in use.
;
loop_
_name
'_pd_instr_source_size_ax'
'_pd_instr_source_size_eq'
_category pd_instr
_type numb
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'millimetres'
*1.0
'_cm'
'centimetres'
*10.
_definition
;
Axial and equatorial intrinsic dimensions of the
radiation source.
;
loop_
_name
'_pd_instr_source_size_ax'
'_pd_instr_source_size_eq'
_category pd_instr
_type numb
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'millimetres'
*1.0
'_cm'
'centimetres'
*10.
_definition
;
Axial and equatorial intrinsic dimensions of the
radiation source.
;
data_pd_instr_special_details.
_name '_pd_instr_special_details'
_category pd_instr
_type char
_definition
;
A brief description of the instrument giving
details that cannot be given in other
_pd_instr_ entries.
;
_name '_pd_instr_var_illum_len'
_category pd_data
_list yes
_type numb
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'millimetres'
*1.0
'_cm'
'centimetres'
*10.
_definition
;
Length of the specimen that is illuminated by the radiation
source (in millimetres) for instruments where
the illumination length varies with 2\q (fixed
divergence slits). The _pd_instr_var_illum_len
values should be included in the same loop as the
intensity measurements (_pd_meas_).
See _pd_instr_cons_illum_len for instruments where
the divergence slit is \q-compensated to yield a
constant illumination length.
;
_name '_pd_meas_2theta_fixed'
_category pd_meas_method
_type numb
_esd yes
_enumeration_range -180.0:180.0
_definition
;
The 2\q diffraction angle in degrees for measurements
in a white-beam fixed angle experiment. For measurements
where 2\q is scanned see _pd_meas_2theta_scan or
_pd_meas_2theta_range_*.
;
loop_
_name
'_pd_meas_2theta_range_min'
'_pd_meas_2theta_range_max'
'_pd_meas_2theta_range_inc'
_category pd_meas_method
_type numb
_enumeration_range -180.0:180.0
_definition
;
The range of 2\q diffraction angles in degrees for the
measurement of intensities. These may be used in place of the
_pd_meas_2theta_scan values for datasets measured with a
constant step size.
;
loop_
_name
'_pd_meas_2theta_range_min'
'_pd_meas_2theta_range_max'
'_pd_meas_2theta_range_inc'
_category pd_meas_method
_type numb
_enumeration_range -180.0:180.0
_definition
;
The range of 2\q diffraction angles in degrees for the
measurement of intensities. These may be used in place of the
_pd_meas_2theta_scan values for datasets measured with a
constant step size.
;
loop_
_name
'_pd_meas_2theta_range_min'
'_pd_meas_2theta_range_max'
'_pd_meas_2theta_range_inc'
_category pd_meas_method
_type numb
_enumeration_range -180.0:180.0
_definition
;
The range of 2\q diffraction angles in degrees for the
measurement of intensities. These may be used in place of the
_pd_meas_2theta_scan values for datasets measured with a
constant step size.
;
_name '_pd_meas_2theta_scan'
_category pd_data
_type numb
_list yes
_esd yes
_enumeration_range -180.0:180.0
_definition
;
2\q diffraction angle (in degrees) for intensity
points measured in a scanning method. The scan method used
(e.g. continuous or step scan) should be specified in
item _pd_meas_scan_method. For fixed 2\q (white-beam)
experiments, use _pd_meas_2theta_fixed. In the case of
continuous scan datasets, the 2\q value should be the
value at the mid-point of the counting period. Associated
with each _pd_meas_2theta_scan value will be
_pd_meas_counts_ items. The 2\q values should
not be corrected for non-linearity,
zero offset, etc. Corrected values may be specified
using _pd_proc_2theta_corrected.
Note that for datasets taken with constant step size,
_pd_meas_2theta_range_ (_min, _max, and _inc) may be
used instead of _pd_meas_2theta_scan.
;
_name '_pd_meas_[pd]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
_pd_meas_author_name 'Lachlan Cranswick'
_pd_meas_author_email lachlan@dmp.csiro.au
_pd_meas_author_address ?
_pd_meas_datetime_initiated 1992-03-23T17:20
_pd_meas_scan_method step
_pd_meas_2theta_range_min 6.0
_pd_meas_2theta_range_max 164.0
_pd_meas_2theta_range_inc 0.025
_pd_meas_step_count_time 2.0
;
;
Example 1
;
_definition
;
This section contains the measured diffractogram and information
about conditions used for measurement of the diffraction dataset,
prior to processing and application of correction terms. While
additional information may be added to the CIF as data are
processed and transported between laboratories (possibly with
addition of a new _pd_block_id entry), the information in this
section of the CIF wil rarely be changed once data collection is
complete.
Where possible, measurements in this section should have no
post-collection processing applied (normalizations, corrections,
smoothing, zero-offset corrections, etc.). Such corrected measurements
should be recorded in the _pd_proc_ section.
Datasets that are measured as counts, where the estimated standard
deviations (e.s.d.'s) are the square-root of the intensity,
should be recorded in the _pd_meas_counts_* fields. All other
intensity values should be recorded using _pd_meas_intensity_*.
;
loop_
_name
'_pd_meas_angle_chi'
'_pd_meas_angle_omega'
'_pd_meas_angle_phi'
'_pd_meas_angle_2theta'
_category pd_data
_type numb
_list yes
_enumeration_range -180.0:180.0
_definition
;
The diffractometer angles in degrees for an instrument
with an Euler circle. The definitions for these angles
follow the convention of International Tables for
X-ray Crystallography, Vol. 4, p 276.
;
loop_
_name
'_pd_meas_angle_chi'
'_pd_meas_angle_omega'
'_pd_meas_angle_phi'
'_pd_meas_angle_2theta'
_category pd_data
_type numb
_list yes
_enumeration_range -180.0:180.0
_definition
;
The diffractometer angles in degrees for an instrument
with an Euler circle. The definitions for these angles
follow the convention of International Tables for
X-ray Crystallography, Vol. 4, p 276.
;
loop_
_name
'_pd_meas_angle_chi'
'_pd_meas_angle_omega'
'_pd_meas_angle_phi'
'_pd_meas_angle_2theta'
_category pd_data
_type numb
_list yes
_enumeration_range -180.0:180.0
_definition
;
The diffractometer angles in degrees for an instrument
with an Euler circle. The definitions for these angles
follow the convention of International Tables for
X-ray Crystallography, Vol. 4, p 276.
;
loop_
_name
'_pd_meas_angle_chi'
'_pd_meas_angle_omega'
'_pd_meas_angle_phi'
'_pd_meas_angle_2theta'
_category pd_data
_type numb
_list yes
_enumeration_range -180.0:180.0
_definition
;
The diffractometer angles in degrees for an instrument
with an Euler circle. The definitions for these angles
follow the convention of International Tables for
X-ray Crystallography, Vol. 4, p 276.
;
loop_
_name
'_pd_meas_info_author_name'
'_pd_meas_info_author_email'
'_pd_meas_info_author_address'
'_pd_meas_info_author_telephone'
'_pd_meas_info_author_FAX'
_category pd_meas_info
_type char
_list yes
_definition
;
The name, address and telephone of the person
who measured the dataset (for more than one person use
a loop to specify multiple values).
;
loop_
_name
'_pd_meas_info_author_name'
'_pd_meas_info_author_email'
'_pd_meas_info_author_address'
'_pd_meas_info_author_telephone'
'_pd_meas_info_author_FAX'
_category pd_meas_info
_type char
_list yes
_definition
;
The name, address and telephone of the person
who measured the dataset (for more than one person use
a loop to specify multiple values).
;
loop_
_name
'_pd_meas_info_author_name'
'_pd_meas_info_author_email'
'_pd_meas_info_author_address'
'_pd_meas_info_author_telephone'
'_pd_meas_info_author_FAX'
_category pd_meas_info
_type char
_list yes
_definition
;
The name, address and telephone of the person
who measured the dataset (for more than one person use
a loop to specify multiple values).
;
loop_
_name
'_pd_meas_info_author_name'
'_pd_meas_info_author_email'
'_pd_meas_info_author_address'
'_pd_meas_info_author_telephone'
'_pd_meas_info_author_FAX'
_category pd_meas_info
_type char
_list yes
_definition
;
The name, address and telephone of the person
who measured the dataset (for more than one person use
a loop to specify multiple values).
;
loop_
_name
'_pd_meas_info_author_name'
'_pd_meas_info_author_email'
'_pd_meas_info_author_address'
'_pd_meas_info_author_telephone'
'_pd_meas_info_author_FAX'
_category pd_meas_info
_type char
_list yes
_definition
;
The name, address and telephone of the person
who measured the dataset (for more than one person use
a loop to specify multiple values).
;
loop_
_name
'_pd_meas_counts_total'
'_pd_meas_counts_background'
'_pd_meas_counts_container'
'_pd_meas_counts_monitor'
_category pd_data
_type numb
_list yes
_esd no
_enumeration_range 0:
_definition
;
Counts measured at the as a function of angle, time,
channel, or some other variable (see _pd_meas_2theta_ ...)
The defined fields are:
_pd_meas_counts_total: scattering from the specimen
(with background, specimen mounting or container
scattering included);
_pd_meas_counts_background: scattering measured
without a specimen, specimen mounting, etc, often
referred to as the instrument background;
_pd_meas_counts_container: the specimen container or
mounting without a specimen, includes background;
_pd_meas_counts_monitor: counts measured by an incident
beam monitor to calibrate the flux on the sample.
Corrections for background, detector dead-time, etc.,
should not have been made to these values. Instead use
_pd_proc_intensity_ for corrected diffractograms.
Note that counts-per-second values should be converted to
total counts. If the counting time varies for different
points, it may be included in the loop using
_pd_meas_step_count_time.
E.s.d.'s may not be specified for these values as they
will be the square-root of the number of counts.
(If this is not true, the numbers are not counts and
thus should be specified as _pd_meas_intensity_ values).
;
loop_
_name
'_pd_meas_counts_total'
'_pd_meas_counts_background'
'_pd_meas_counts_container'
'_pd_meas_counts_monitor'
_category pd_data
_type numb
_list yes
_esd no
_enumeration_range 0:
_definition
;
Counts measured at the as a function of angle, time,
channel, or some other variable (see _pd_meas_2theta_ ...)
The defined fields are:
_pd_meas_counts_total: scattering from the specimen
(with background, specimen mounting or container
scattering included);
_pd_meas_counts_background: scattering measured
without a specimen, specimen mounting, etc, often
referred to as the instrument background;
_pd_meas_counts_container: the specimen container or
mounting without a specimen, includes background;
_pd_meas_counts_monitor: counts measured by an incident
beam monitor to calibrate the flux on the sample.
Corrections for background, detector dead-time, etc.,
should not have been made to these values. Instead use
_pd_proc_intensity_ for corrected diffractograms.
Note that counts-per-second values should be converted to
total counts. If the counting time varies for different
points, it may be included in the loop using
_pd_meas_step_count_time.
E.s.d.'s may not be specified for these values as they
will be the square-root of the number of counts.
(If this is not true, the numbers are not counts and
thus should be specified as _pd_meas_intensity_ values).
;
loop_
_name
'_pd_meas_counts_total'
'_pd_meas_counts_background'
'_pd_meas_counts_container'
'_pd_meas_counts_monitor'
_category pd_data
_type numb
_list yes
_esd no
_enumeration_range 0:
_definition
;
Counts measured at the as a function of angle, time,
channel, or some other variable (see _pd_meas_2theta_ ...)
The defined fields are:
_pd_meas_counts_total: scattering from the specimen
(with background, specimen mounting or container
scattering included);
_pd_meas_counts_background: scattering measured
without a specimen, specimen mounting, etc, often
referred to as the instrument background;
_pd_meas_counts_container: the specimen container or
mounting without a specimen, includes background;
_pd_meas_counts_monitor: counts measured by an incident
beam monitor to calibrate the flux on the sample.
Corrections for background, detector dead-time, etc.,
should not have been made to these values. Instead use
_pd_proc_intensity_ for corrected diffractograms.
Note that counts-per-second values should be converted to
total counts. If the counting time varies for different
points, it may be included in the loop using
_pd_meas_step_count_time.
E.s.d.'s may not be specified for these values as they
will be the square-root of the number of counts.
(If this is not true, the numbers are not counts and
thus should be specified as _pd_meas_intensity_ values).
;
loop_
_name
'_pd_meas_counts_total'
'_pd_meas_counts_background'
'_pd_meas_counts_container'
'_pd_meas_counts_monitor'
_category pd_data
_type numb
_list yes
_esd no
_enumeration_range 0:
_definition
;
Counts measured at the as a function of angle, time,
channel, or some other variable (see _pd_meas_2theta_ ...)
The defined fields are:
_pd_meas_counts_total: scattering from the specimen
(with background, specimen mounting or container
scattering included);
_pd_meas_counts_background: scattering measured
without a specimen, specimen mounting, etc, often
referred to as the instrument background;
_pd_meas_counts_container: the specimen container or
mounting without a specimen, includes background;
_pd_meas_counts_monitor: counts measured by an incident
beam monitor to calibrate the flux on the sample.
Corrections for background, detector dead-time, etc.,
should not have been made to these values. Instead use
_pd_proc_intensity_ for corrected diffractograms.
Note that counts-per-second values should be converted to
total counts. If the counting time varies for different
points, it may be included in the loop using
_pd_meas_step_count_time.
E.s.d.'s may not be specified for these values as they
will be the square-root of the number of counts.
(If this is not true, the numbers are not counts and
thus should be specified as _pd_meas_intensity_ values).
;
data_pd_meas_datetime_initiated.
_name '_pd_meas_datetime_initiated'
_category pd_meas_method
_type char
_example 1990-07-13T14:40
_definition
;
The date and time of the dataset measurement. Entries follow
the standard CIF format 'yyyy-mm-ddThh:mm:ss+zz'. Use
of seconds and a time zone is optional, but use of hours
and minutes is strongly encouraged. Where possible give the
time when the measurement was started rather than when
completed.
;
_name '_pd_meas_detector_id'
_category pd_data
_type char
_list yes
_list_link_parent '_pd_calib_detector_id'
_definition
;
A code or number which identifies the measuring detector or
channel number in a position sensitive, energy dispersive
or other multiple detector instrument.
Calibration information, such as angle offsets,
a calibration function to convert channel numbers
to Q, energy, wavelength, angle, etc. should
be described with _pd_calib_ values. If
_pd_calib_conversion_eqn is used, the detector id's
should be the number to be used in the equation.
;
_name '_pd_meas_distance_value'
_category pd_data
_type numb
_esd yes
_list yes
_definition
;
Used for detectors where a distance measurement is made
as a direct observable - such as from a microdensitometer
trace of film or a strip chart recorder. This is an
alternative to _pd_meas_2theta_scan, which should only be
used for instruments that record intensities directly
against 2\q.
Calibration information, such as angle offsets or a
function to convert this distance to a 2\q angle
or d-space should be supplied with the _pd_calib_ values.
Do not confuse this with the instrument geometry
descriptions given by _pd_instr_dist_.
;
loop_
_name
'_pd_meas_intensity_total'
'_pd_meas_intensity_background'
'_pd_meas_intensity_container'
'_pd_meas_intensity_monitor'
_category pd_data
_type numb
_list yes
_esd yes
_definition
;
Intensity measurements at the measurement point (see
the definition of _pd_meas_2theta_).
The defined fields are:
_pd_meas_intensity_total: scattering from the specimen
(with background, specimen mounting or container
scattering included);
_pd_meas_intensity_background: scattering measured
without a specimen, specimen mounting, etc, often
referred to as the instrument background;
_pd_meas_intensity_container: the specimen container or
mounting without a specimen, includes background;
_pd_meas_intensity_monitor: intensity measured by an
incident beam monitor to calibrate the flux on the sample.
Use these entries for measurements where intensity
values are not counts (use _pd_meas_counts_ for event
counting measurements where the estimated standard
deviation is the square-root of the number of counts).
Corrections for background, detector dead-time, etc.,
should not have been made to these values. Instead use
_pd_proc_intensity_ for corrected diffractograms.
_pd_meas_units_of_intensity should be used to specify
the units of the intensity measurements.
;
loop_
_name
'_pd_meas_intensity_total'
'_pd_meas_intensity_background'
'_pd_meas_intensity_container'
'_pd_meas_intensity_monitor'
_category pd_data
_type numb
_list yes
_esd yes
_definition
;
Intensity measurements at the measurement point (see
the definition of _pd_meas_2theta_).
The defined fields are:
_pd_meas_intensity_total: scattering from the specimen
(with background, specimen mounting or container
scattering included);
_pd_meas_intensity_background: scattering measured
without a specimen, specimen mounting, etc, often
referred to as the instrument background;
_pd_meas_intensity_container: the specimen container or
mounting without a specimen, includes background;
_pd_meas_intensity_monitor: intensity measured by an
incident beam monitor to calibrate the flux on the sample.
Use these entries for measurements where intensity
values are not counts (use _pd_meas_counts_ for event
counting measurements where the estimated standard
deviation is the square-root of the number of counts).
Corrections for background, detector dead-time, etc.,
should not have been made to these values. Instead use
_pd_proc_intensity_ for corrected diffractograms.
_pd_meas_units_of_intensity should be used to specify
the units of the intensity measurements.
;
loop_
_name
'_pd_meas_intensity_total'
'_pd_meas_intensity_background'
'_pd_meas_intensity_container'
'_pd_meas_intensity_monitor'
_category pd_data
_type numb
_list yes
_esd yes
_definition
;
Intensity measurements at the measurement point (see
the definition of _pd_meas_2theta_).
The defined fields are:
_pd_meas_intensity_total: scattering from the specimen
(with background, specimen mounting or container
scattering included);
_pd_meas_intensity_background: scattering measured
without a specimen, specimen mounting, etc, often
referred to as the instrument background;
_pd_meas_intensity_container: the specimen container or
mounting without a specimen, includes background;
_pd_meas_intensity_monitor: intensity measured by an
incident beam monitor to calibrate the flux on the sample.
Use these entries for measurements where intensity
values are not counts (use _pd_meas_counts_ for event
counting measurements where the estimated standard
deviation is the square-root of the number of counts).
Corrections for background, detector dead-time, etc.,
should not have been made to these values. Instead use
_pd_proc_intensity_ for corrected diffractograms.
_pd_meas_units_of_intensity should be used to specify
the units of the intensity measurements.
;
loop_
_name
'_pd_meas_intensity_total'
'_pd_meas_intensity_background'
'_pd_meas_intensity_container'
'_pd_meas_intensity_monitor'
_category pd_data
_type numb
_list yes
_esd yes
_definition
;
Intensity measurements at the measurement point (see
the definition of _pd_meas_2theta_).
The defined fields are:
_pd_meas_intensity_total: scattering from the specimen
(with background, specimen mounting or container
scattering included);
_pd_meas_intensity_background: scattering measured
without a specimen, specimen mounting, etc, often
referred to as the instrument background;
_pd_meas_intensity_container: the specimen container or
mounting without a specimen, includes background;
_pd_meas_intensity_monitor: intensity measured by an
incident beam monitor to calibrate the flux on the sample.
Use these entries for measurements where intensity
values are not counts (use _pd_meas_counts_ for event
counting measurements where the estimated standard
deviation is the square-root of the number of counts).
Corrections for background, detector dead-time, etc.,
should not have been made to these values. Instead use
_pd_proc_intensity_ for corrected diffractograms.
_pd_meas_units_of_intensity should be used to specify
the units of the intensity measurements.
;
data_pd_meas_number_of_points.
_name '_pd_meas_number_of_points'
_category pd_meas_method
_type numb
_enumeration_range 1:
_definition
;
The total number of points in the measured
diffractogram.
;
_name '_pd_meas_rocking_angle' _category pd_data _type numb _list both _definition ; The rocking angle in degrees used during a measurement step. ;
_name '_pd_meas_rocking_axis'
_category pd_meas_method
_type char
_list both
loop_
_enumeration
chi
omega
phi
_definition
;
Description of the axis (or axes) used to rotate or rock the
specimen for better randomization of crystallites.
;
_name '_pd_meas_scan_method'
_category pd_meas_method
_type char
loop_
_enumeration
_enumeration_detail
step
'step scan'
cont
'continuous scan'
tof
'time of flight'
disp
'energy dispersive'
fixed
'stationary detection'
_definition
;
Code identifying the method for scanning reciprocal space.
The designation `fixed' should be used for measurements where
film, a stationary position-sensitive or area detector
or other non-moving detection mechanism is used to
measure diffraction intensities.
;
_name '_pd_meas_special_details'
_category pd_meas_method
_type char
_definition
;
Special details of the diffraction measurement process.
Include information about source instability, degradation, etc.
However, this item should not be used to record information
that can be specified in other _pd_meas_* entries.
;
_name '_pd_meas_step_count_time'
_category pd_data
_type numb
_esd yes
_list both
loop_
_units_extension
_units_description
_units_conversion
' '
'seconds'
*1.0
'_ms'
'milliseconds'
/1000.
'_min'
'minutes'
*60.
_enumeration_range 0.0:
_definition
;
The count time for each step. If this value is fixed for all
steps, it need not be placed in the loop with the diffraction
measurements.
;
_name '_pd_meas_time_of_flight'
_category pd_data
_type numb
_esd yes
_list yes
loop_
_units_extension
_units_description
_units_conversion
' '
'microseconds'
*1.0
'_ms'
'milliseconds'
*1000.
_definition
;
The actual times of flight for time-of-flight neutron
measurements. Note that the flight distance may be
specified using _pd_instr_dist_* values.
;
data_pd_meas_units_of_intensity.
_name '_pd_meas_units_of_intensity'
_category pd_meas_method
_type char
_list no
_esd no
loop_
_example
'estimated from strip chart'
'arbitrary, from film density'
'counts, with automatic deadtime correction applied'
_definition
;
Units for intensity measurements when _pd_meas_intensity_
is used. Note that use of 'counts' or 'counts per second'
here is to be strongly discouraged - convert the intensity
measurements to counts and use _pd_meas_counts_ and
_pd_meas_step_count_time instead of _pd_meas_intensity_
;
loop_
_name
'_pd_peak_2theta_centroid'
'_pd_peak_2theta_maximum'
_category pd_peak
_type numb
_list yes
_list_reference '_pd_peak_id'
_enumeration_range 0.0:
_esd yes
_esd_default 0.0
_definition
;
Position of the centroid and maximum of a peak as a
2\q angle in degrees.
;
loop_
_name
'_pd_peak_2theta_centroid'
'_pd_peak_2theta_maximum'
_category pd_peak
_type numb
_list yes
_list_reference '_pd_peak_id'
_enumeration_range 0.0:
_esd yes
_esd_default 0.0
_definition
;
Position of the centroid and maximum of a peak as a
2\q angle in degrees.
;
_name '_pd_peak_[pd]'
_category dictionary_definition
_type null
_definition
;
This section contains peak information extracted from the measured
or, if present, the processed diffractogram. Each peak in this
table will typically have a unique label (see _pd_peak_id). The
reflections and phases associated with each peak will be specified
in a later section (see the _pd_refln_ and _pd_phase_ sections).
Note that peak positions are customarily determined from the
processed diffractogram and thus corrections for position
and intensity will have been previously applied.
;
_name '_pd_peak_d_spacing' _category pd_peak _type numb _list yes _list_reference '_pd_peak_id' _enumeration_range 0.0: _esd yes _esd_default 0.0 loop_ _units_extension _units_description _units_conversion ' ' 'angstroms' *1.0 '_pm' 'picometres' /100. '_nm' 'nanometres' *10. _definition ; Peak position as a d-spacing. ;
_name '_pd_peak_id'
_category pd_peak
_type char
_list yes
_list_mandatory yes
_list_uniqueness '_pd_peak_id'
_list_link_child '_pd_refln_peak_id'
_definition
;
An arbitrary code is assigned to each peak. Used to link with
_pd_refln_peak_id so that multiple hkl and/or phase
identifications can be assigned to a single peak.
In general, each peak will have a unique code, but in cases
where two peaks are strongly overlapped, it may be
desirable to use the same code for the overlapped peaks.
A peak id must be included for every peak.
;
_name '_pd_peak_intensity'
_category pd_peak
_type numb
_list yes
_list_reference '_pd_peak_id'
_enumeration_range 0.0:
_esd yes
_esd_default 0.0
_definition
;
Integrated area for the peak, with the same scaling as
the _pd_proc_intensity_* values. Good practice is to
include e.s.d.'s for these values.
;
_name '_pd_peak_pk_height'
_category pd_peak
_type numb
_list yes
_list_reference '_pd_peak_id'
_enumeration_range 0.0:
_esd yes
_esd_default 0.0
_definition
;
The maximum intensity of the peak, either extrapolated,
or the highest observed intensity value. The same
scaling is used for the _pd_proc_intensity_ values.
Good practice is to include e.s.d.'s for these values.
;
_name '_pd_peak_special_details'
_category pd_peak_method
_type char
_definition
;
Detailed description of any non-routine processing steps
used for peak determination or other comments
related to the peak table.
;
_name '_pd_peak_wavelength_id'
_category pd_peak
_type char
_list yes
_list_reference '_pd_peak_id'
_list_link_parent '_diffrn_radiation_wavelength_id'
_definition
;
Code identifying the wavelength appropriate for this peak
from the wavelengths in the _diffrn_radiation_ list.
(See _diffrn_radiation_wavelength_id.) Most commonly used
to distinguish K\a~1~ peaks from K\a~2~ or designate
where K\a~1~ and K\a~2~ peaks cannot be resolved. For
complex peak tables, with multiple superimposed peaks,
specify wavelengths in the reflection table using
_pd_refln_wavelength_id rather than identifying peaks by
wavelength.
;
_name '_pd_peak_width_2theta'
_category pd_peak
_type numb
_list yes
_list_reference '_pd_peak_id'
_enumeration_range 0.0:
_esd yes
_esd_default 0.0
_definition
;
Peak width as full-width at half-maximum expressed as
2\q value in degrees.
;
_name '_pd_peak_width_d_spacing'
_category pd_peak
_type numb
_list yes
_list_reference '_pd_peak_id'
_enumeration_range 0.0:
_esd yes
_esd_default 0.0
loop_
_units_extension
_units_description
_units_conversion
' '
'angstroms'
*1.0
'_pm'
'picometres'
/100.
'_nm'
'nanometres'
*10.
_definition
;
Peak width as full-width at half-maximum expressed as
a d-spacing.
;
_name '_pd_phase_[pd]'
_category dictionary_definition
_type null
_definition
;
This section contains a description of the crystalline phases present
in the powder diffraction dataset. Note that if multiple phase Rietveld
or other structural analysis is performed, the structural results
will be placed in different data_ blocks, using CIF entries from the
core CIF dictionary.
The _pd_phase_block_id entry points to the CIF block with
structural parameters for each crystalline phase. The _pd_phase_id
serves to link to _pd_refln_phase_id which is used to label peaks
by phase.
;
_name '_pd_phase_block_id'
_category pd_phase
_type char
_list yes
_list_mandatory yes
_list_uniqueness '_pd_phase_block_id'
_definition
;
A code identifying the phase contributing to the
diffraction peak. The data_ block containing the
crystallographic information for this phase will be
identified with a _pd_block_id code matching the
code in _pd_phase_id.
;
_name '_pd_phase_id'
_category pd_phase
_type char
_list yes
_list_reference '_pd_phase_id'
_list_link_child '_pd_refln_phase_id'
_list_uniqueness '_pd_phase_id'
_definition
;
A code for each crystal phase used to link with
_pd_refln_phase_id.
;
_name '_pd_phase_atom_%' _category pd_phase _type numb _list yes _list_reference '_pd_phase_id' _esd yes _esd_default 0.0 _enumeration_range 0.0:100.0 _definition ; Atomic percent of the crystal phase in the specimen. ;
_name '_pd_phase_name'
_category pd_phase
_type char
_list yes
_definition
;
The name of the crystal phase identified by _pd_phase_id.
It may be designated as unknown or by a structure type, etc.
;
_name '_pd_prep_[pd]'
_category dictionary_definition
_type null
_definition
;
This section contains descriptive information on how the sample is
prepared.
;
_name '_pd_prep_conditions'
_category pd_prep
_type char
_definition
;
A description of the how the material was prepared
(reaction conditions, etc.)
;
_name '_pd_prep_cool_rate'
_category pd_prep
_type numb
_enumeration_range 0.0:
_esd yes
_esd_default 0.0
loop_
_units_extension
_units_description
_units_conversion
' '
'degrees K/min'
*1
'_sec'
'degrees K/sec'
*60.0
'_hr'
'degrees K/hour'
/60.0
_definition
;
Cooling rate for samples prepared at high temperatures. If
the cooling rate is not linear, it should be described
instead in _pd_prep_conditions.
;
_name '_pd_prep_pressure'
_category pd_prep
_type numb
_enumeration_range 0.0:
_esd yes
_esd_default 0.0
loop_
_units_extension
_units_description
_units_conversion
' '
'kiloPascals'
*1.0
'_GPa'
'gigaPascals'
*1.0E+6
_definition
;
Preparation pressure of the sample. This is particularly
important for materials which are metastable at the measurement
pressure _diffrn_ambient_pressure.
;
_name '_pd_prep_temperature'
_category pd_prep
_type numb
_enumeration_range 0.0:
_esd yes
_esd_default 0.0
loop_
_units_extension
_units_description
_units_conversion
' '
'Kelvin'
+0
'_C'
'Celsius'
+273.0
_definition
;
Preparation temperature of sample. This is particularly
important for materials which are metastable at the measurement
temperature, _diffrn_ambient_temperature.
;
data_pd_proc_2theta_corrected.
_name '_pd_proc_2theta_corrected'
_category pd_data
_type numb
_list yes
_enumeration_range -180:180
_definition
;
The 2\q diffraction angle in degrees of an intensity
measurement where 2\q is not constant. Used if
corrections such as for non-linearity, zero offset, etc.,
have been applied to the _pd_meas_2theta_ values or if
2\q values are computed. If the 2\q values
are evenly spaced, _pd_proc_2theta_range_min,
_pd_proc_2theta_range_max and _pd_proc_2theta_range_inc
may be used to specify the 2\q values.
;
loop_
_name
'_pd_proc_2theta_range_min'
'_pd_proc_2theta_range_max'
'_pd_proc_2theta_range_inc'
_category pd_data
_type numb
_enumeration_range -180.0:180.0
_definition
;
The range of 2\q diffraction angles in degrees for the
measurement of intensities. These may be used in place of the
_pd_proc_2theta_corrected values; or in the case of white beam
experiments it will define the fixed 2\q value.
;
loop_
_name
'_pd_proc_2theta_range_min'
'_pd_proc_2theta_range_max'
'_pd_proc_2theta_range_inc'
_category pd_data
_type numb
_enumeration_range -180.0:180.0
_definition
;
The range of 2\q diffraction angles in degrees for the
measurement of intensities. These may be used in place of the
_pd_proc_2theta_corrected values; or in the case of white beam
experiments it will define the fixed 2\q value.
;
loop_
_name
'_pd_proc_2theta_range_min'
'_pd_proc_2theta_range_max'
'_pd_proc_2theta_range_inc'
_category pd_data
_type numb
_enumeration_range -180.0:180.0
_definition
;
The range of 2\q diffraction angles in degrees for the
measurement of intensities. These may be used in place of the
_pd_proc_2theta_corrected values; or in the case of white beam
experiments it will define the fixed 2\q value.
;
_name '_pd_proc_[pd]'
_category dictionary_definition
_type null
_definition
;
This section contains the diffraction dataset after processing
and application of correction terms. If the dataset is reprocessed,
this section may be replaced (with addition of a new _pd_block_id
entry).
;
_name '_pd_proc_d_spacing'
_category pd_data
_type numb
_list both
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'angstroms'
*1.0
'_pm'
'picometres'
/100.
'_nm'
'nanometres'
*10.
_definition
;
d-spacing corresponding to an intensity point
from Bragg's law, d = \l / (2 sin\q).
;
loop_
_name
'_pd_proc_energy_incident'
'_pd_proc_energy_detection'
_category pd_data
_type numb
_list both
_enumeration_range 0.0:
_definition
;
Incident energy in electron-volts of the source computed
from secondary calibration information (time-of-flight
and synchrotron).
Detection energy in electron-volts selected by the analyser,
if not the same as the incident energy (triple-axis or energy
dispersive data). This may be a single value or may vary for
each data point (triple-axis and time-of-flight data).
;
loop_
_name
'_pd_proc_energy_incident'
'_pd_proc_energy_detection'
_category pd_data
_type numb
_list both
_enumeration_range 0.0:
_definition
;
Incident energy in electron-volts of the source computed
from secondary calibration information (time-of-flight
and synchrotron).
Detection energy in electron-volts selected by the analyser,
if not the same as the incident energy (triple-axis or energy
dispersive data). This may be a single value or may vary for
each data point (triple-axis and time-of-flight data).
;
loop_
_name
'_pd_proc_info_author_name'
'_pd_proc_info_author_email'
'_pd_proc_info_author_address'
'_pd_proc_info_author_telephone'
'_pd_proc_info_author_FAX'
_category pd_proc_info
_type char
_list yes
_definition
;
The name, address and phone of the person or persons who
processed the data, if different from the person(s)
who measured the dataset.
;
loop_
_name
'_pd_proc_info_author_name'
'_pd_proc_info_author_email'
'_pd_proc_info_author_address'
'_pd_proc_info_author_telephone'
'_pd_proc_info_author_FAX'
_category pd_proc_info
_type char
_list yes
_definition
;
The name, address and phone of the person or persons who
processed the data, if different from the person(s)
who measured the dataset.
;
loop_
_name
'_pd_proc_info_author_name'
'_pd_proc_info_author_email'
'_pd_proc_info_author_address'
'_pd_proc_info_author_telephone'
'_pd_proc_info_author_FAX'
_category pd_proc_info
_type char
_list yes
_definition
;
The name, address and phone of the person or persons who
processed the data, if different from the person(s)
who measured the dataset.
;
loop_
_name
'_pd_proc_info_author_name'
'_pd_proc_info_author_email'
'_pd_proc_info_author_address'
'_pd_proc_info_author_telephone'
'_pd_proc_info_author_FAX'
_category pd_proc_info
_type char
_list yes
_definition
;
The name, address and phone of the person or persons who
processed the data, if different from the person(s)
who measured the dataset.
;
loop_
_name
'_pd_proc_info_author_name'
'_pd_proc_info_author_email'
'_pd_proc_info_author_address'
'_pd_proc_info_author_telephone'
'_pd_proc_info_author_FAX'
_category pd_proc_info
_type char
_list yes
_definition
;
The name, address and phone of the person or persons who
processed the data, if different from the person(s)
who measured the dataset.
;
data_pd_proc_info_data_reduction.
_name '_pd_proc_info_data_reduction'
_category pd_proc_method
_type char
_definition
;
Description of processing steps applied in the data reduction
process (background subtraction, \a-2 stripping, smoothing,
etc.).
Include details of the program(s) used, etc.
;
_name '_pd_proc_info_datetime'
_category pd_proc_info
_type char
_example 1990-07-13T14:40
_definition
;
Date(s) and time(s) when the dataset was processed.
May be looped if multiple processing steps were used.
Dates and times should be specified in the standard CIF
format 'yyyy-mm-ddThh:mm:ss+zz'. Use of seconds and a
time zone is optional, but use of hours and minutes is
strongly encouraged.
;
data_pd_proc_info_excluded_regions.
_name '_pd_proc_info_excluded_regions'
_category pd_proc_method
_type char
_example '20 to 21 degrees unreliable due to beam dump'
_definition
;
Description of regions in the diffractogram excluded
from processing along with a justification of why the
datapoints were not used.
;
data_pd_proc_info_special_details.
_name '_pd_proc_info_special_details'
_category pd_proc_method
_type char
_definition
;
Detailed description of any non-routine processing steps
applied due to any irregularities in this particular dataset.
;
loop_
_name
'_pd_proc_intensity_net'
'_pd_proc_intensity_total'
'_pd_proc_intensity_calc_bkg'
'_pd_proc_intensity_fix_bkg'
'_pd_proc_intensity_incident'
'_pd_proc_intensity_norm'
_category pd_data
_type numb
_list yes
_esd yes
_esd_default 0.0
_enumeration_range 0.0:
_definition
;
_pd_proc_intensity_net contains intensity values for the
processed diffractogram for each data point (see
_pd_proc_2theta_, _pd_proc_wavelength, etc.) after
correction and normalization factors have been applied
(in contrast to _pd_meas_counts_ values which are
uncorrected).
_pd_proc_intensity_total contains intensity values for the
processed diffractogram for each data point where
background, normalization and other corrections have not
been applied.
Inclusion of e.s.d.'s for these values is strongly recommended.
_pd_proc_intensity_calc_bkg is intended to contain the
background intensity for every data point where the
background function has been fit or estimated (for example in
all Rietveld and profile fits).
If the background is estimated for a limited number of points
and the calculated background is then extrapolated from
these fixed points, indicate the background values for
these points with _pd_proc_intensity_fix_bkg. Use a value
of '?' for data points where a fixed background has not
been defined. The extrapolated background at every point
may be specified using _pd_proc_intensity_calc_bkg.
Background values should be on the same scale as the
_pd_proc_intensity_net values. Thus normalization and
correction factors should be applied before
background subtraction (or should be applied to the
background values equally).
If the intensities have been corrected for a variation of the
incident intensity as a function of a data collection
variable (examples: source fluctuations in synchrotrons,
\q-compensated slits in conventional diffractometers,
spectral corrections for white-beam experiments) the
correction function should be specified as
_pd_proc_intensity_incident. The normalization should be
specified in _pd_proc_intensity_incident as a value to be
used to divide the measured intensities to obtained the
normalized diffractogram. Thus, the
_pd_proc_intensity_incident values should increase as the
incident flux is increased.
The other normalization factors applied to the dataset (for
example, Lp corrections, compensation for variation in
counting time) may be specified in _pd_proc_intensity_norm.
The function should be specified as the one used to divide the
measured intensities.
;
loop_
_name
'_pd_proc_intensity_net'
'_pd_proc_intensity_total'
'_pd_proc_intensity_calc_bkg'
'_pd_proc_intensity_fix_bkg'
'_pd_proc_intensity_incident'
'_pd_proc_intensity_norm'
_category pd_data
_type numb
_list yes
_esd yes
_esd_default 0.0
_enumeration_range 0.0:
_definition
;
_pd_proc_intensity_net contains intensity values for the
processed diffractogram for each data point (see
_pd_proc_2theta_, _pd_proc_wavelength, etc.) after
correction and normalization factors have been applied
(in contrast to _pd_meas_counts_ values which are
uncorrected).
_pd_proc_intensity_total contains intensity values for the
processed diffractogram for each data point where
background, normalization and other corrections have not
been applied.
Inclusion of e.s.d.'s for these values is strongly recommended.
_pd_proc_intensity_calc_bkg is intended to contain the
background intensity for every data point where the
background function has been fit or estimated (for example in
all Rietveld and profile fits).
If the background is estimated for a limited number of points
and the calculated background is then extrapolated from
these fixed points, indicate the background values for
these points with _pd_proc_intensity_fix_bkg. Use a value
of '?' for data points where a fixed background has not
been defined. The extrapolated background at every point
may be specified using _pd_proc_intensity_calc_bkg.
Background values should be on the same scale as the
_pd_proc_intensity_net values. Thus normalization and
correction factors should be applied before
background subtraction (or should be applied to the
background values equally).
If the intensities have been corrected for a variation of the
incident intensity as a function of a data collection
variable (examples: source fluctuations in synchrotrons,
\q-compensated slits in conventional diffractometers,
spectral corrections for white-beam experiments) the
correction function should be specified as
_pd_proc_intensity_incident. The normalization should be
specified in _pd_proc_intensity_incident as a value to be
used to divide the measured intensities to obtained the
normalized diffractogram. Thus, the
_pd_proc_intensity_incident values should increase as the
incident flux is increased.
The other normalization factors applied to the dataset (for
example, Lp corrections, compensation for variation in
counting time) may be specified in _pd_proc_intensity_norm.
The function should be specified as the one used to divide the
measured intensities.
;
loop_
_name
'_pd_proc_intensity_net'
'_pd_proc_intensity_total'
'_pd_proc_intensity_calc_bkg'
'_pd_proc_intensity_fix_bkg'
'_pd_proc_intensity_incident'
'_pd_proc_intensity_norm'
_category pd_data
_type numb
_list yes
_esd yes
_esd_default 0.0
_enumeration_range 0.0:
_definition
;
_pd_proc_intensity_net contains intensity values for the
processed diffractogram for each data point (see
_pd_proc_2theta_, _pd_proc_wavelength, etc.) after
correction and normalization factors have been applied
(in contrast to _pd_meas_counts_ values which are
uncorrected).
_pd_proc_intensity_total contains intensity values for the
processed diffractogram for each data point where
background, normalization and other corrections have not
been applied.
Inclusion of e.s.d.'s for these values is strongly recommended.
_pd_proc_intensity_calc_bkg is intended to contain the
background intensity for every data point where the
background function has been fit or estimated (for example in
all Rietveld and profile fits).
If the background is estimated for a limited number of points
and the calculated background is then extrapolated from
these fixed points, indicate the background values for
these points with _pd_proc_intensity_fix_bkg. Use a value
of '?' for data points where a fixed background has not
been defined. The extrapolated background at every point
may be specified using _pd_proc_intensity_calc_bkg.
Background values should be on the same scale as the
_pd_proc_intensity_net values. Thus normalization and
correction factors should be applied before
background subtraction (or should be applied to the
background values equally).
If the intensities have been corrected for a variation of the
incident intensity as a function of a data collection
variable (examples: source fluctuations in synchrotrons,
\q-compensated slits in conventional diffractometers,
spectral corrections for white-beam experiments) the
correction function should be specified as
_pd_proc_intensity_incident. The normalization should be
specified in _pd_proc_intensity_incident as a value to be
used to divide the measured intensities to obtained the
normalized diffractogram. Thus, the
_pd_proc_intensity_incident values should increase as the
incident flux is increased.
The other normalization factors applied to the dataset (for
example, Lp corrections, compensation for variation in
counting time) may be specified in _pd_proc_intensity_norm.
The function should be specified as the one used to divide the
measured intensities.
;
loop_
_name
'_pd_proc_intensity_net'
'_pd_proc_intensity_total'
'_pd_proc_intensity_calc_bkg'
'_pd_proc_intensity_fix_bkg'
'_pd_proc_intensity_incident'
'_pd_proc_intensity_norm'
_category pd_data
_type numb
_list yes
_esd yes
_esd_default 0.0
_enumeration_range 0.0:
_definition
;
_pd_proc_intensity_net contains intensity values for the
processed diffractogram for each data point (see
_pd_proc_2theta_, _pd_proc_wavelength, etc.) after
correction and normalization factors have been applied
(in contrast to _pd_meas_counts_ values which are
uncorrected).
_pd_proc_intensity_total contains intensity values for the
processed diffractogram for each data point where
background, normalization and other corrections have not
been applied.
Inclusion of e.s.d.'s for these values is strongly recommended.
_pd_proc_intensity_calc_bkg is intended to contain the
background intensity for every data point where the
background function has been fit or estimated (for example in
all Rietveld and profile fits).
If the background is estimated for a limited number of points
and the calculated background is then extrapolated from
these fixed points, indicate the background values for
these points with _pd_proc_intensity_fix_bkg. Use a value
of '?' for data points where a fixed background has not
been defined. The extrapolated background at every point
may be specified using _pd_proc_intensity_calc_bkg.
Background values should be on the same scale as the
_pd_proc_intensity_net values. Thus normalization and
correction factors should be applied before
background subtraction (or should be applied to the
background values equally).
If the intensities have been corrected for a variation of the
incident intensity as a function of a data collection
variable (examples: source fluctuations in synchrotrons,
\q-compensated slits in conventional diffractometers,
spectral corrections for white-beam experiments) the
correction function should be specified as
_pd_proc_intensity_incident. The normalization should be
specified in _pd_proc_intensity_incident as a value to be
used to divide the measured intensities to obtained the
normalized diffractogram. Thus, the
_pd_proc_intensity_incident values should increase as the
incident flux is increased.
The other normalization factors applied to the dataset (for
example, Lp corrections, compensation for variation in
counting time) may be specified in _pd_proc_intensity_norm.
The function should be specified as the one used to divide the
measured intensities.
;
loop_
_name
'_pd_proc_intensity_net'
'_pd_proc_intensity_total'
'_pd_proc_intensity_calc_bkg'
'_pd_proc_intensity_fix_bkg'
'_pd_proc_intensity_incident'
'_pd_proc_intensity_norm'
_category pd_data
_type numb
_list yes
_esd yes
_esd_default 0.0
_enumeration_range 0.0:
_definition
;
_pd_proc_intensity_net contains intensity values for the
processed diffractogram for each data point (see
_pd_proc_2theta_, _pd_proc_wavelength, etc.) after
correction and normalization factors have been applied
(in contrast to _pd_meas_counts_ values which are
uncorrected).
_pd_proc_intensity_total contains intensity values for the
processed diffractogram for each data point where
background, normalization and other corrections have not
been applied.
Inclusion of e.s.d.'s for these values is strongly recommended.
_pd_proc_intensity_calc_bkg is intended to contain the
background intensity for every data point where the
background function has been fit or estimated (for example in
all Rietveld and profile fits).
If the background is estimated for a limited number of points
and the calculated background is then extrapolated from
these fixed points, indicate the background values for
these points with _pd_proc_intensity_fix_bkg. Use a value
of '?' for data points where a fixed background has not
been defined. The extrapolated background at every point
may be specified using _pd_proc_intensity_calc_bkg.
Background values should be on the same scale as the
_pd_proc_intensity_net values. Thus normalization and
correction factors should be applied before
background subtraction (or should be applied to the
background values equally).
If the intensities have been corrected for a variation of the
incident intensity as a function of a data collection
variable (examples: source fluctuations in synchrotrons,
\q-compensated slits in conventional diffractometers,
spectral corrections for white-beam experiments) the
correction function should be specified as
_pd_proc_intensity_incident. The normalization should be
specified in _pd_proc_intensity_incident as a value to be
used to divide the measured intensities to obtained the
normalized diffractogram. Thus, the
_pd_proc_intensity_incident values should increase as the
incident flux is increased.
The other normalization factors applied to the dataset (for
example, Lp corrections, compensation for variation in
counting time) may be specified in _pd_proc_intensity_norm.
The function should be specified as the one used to divide the
measured intensities.
;
loop_
_name
'_pd_proc_intensity_net'
'_pd_proc_intensity_total'
'_pd_proc_intensity_calc_bkg'
'_pd_proc_intensity_fix_bkg'
'_pd_proc_intensity_incident'
'_pd_proc_intensity_norm'
_category pd_data
_type numb
_list yes
_esd yes
_esd_default 0.0
_enumeration_range 0.0:
_definition
;
_pd_proc_intensity_net contains intensity values for the
processed diffractogram for each data point (see
_pd_proc_2theta_, _pd_proc_wavelength, etc.) after
correction and normalization factors have been applied
(in contrast to _pd_meas_counts_ values which are
uncorrected).
_pd_proc_intensity_total contains intensity values for the
processed diffractogram for each data point where
background, normalization and other corrections have not
been applied.
Inclusion of e.s.d.'s for these values is strongly recommended.
_pd_proc_intensity_calc_bkg is intended to contain the
background intensity for every data point where the
background function has been fit or estimated (for example in
all Rietveld and profile fits).
If the background is estimated for a limited number of points
and the calculated background is then extrapolated from
these fixed points, indicate the background values for
these points with _pd_proc_intensity_fix_bkg. Use a value
of '?' for data points where a fixed background has not
been defined. The extrapolated background at every point
may be specified using _pd_proc_intensity_calc_bkg.
Background values should be on the same scale as the
_pd_proc_intensity_net values. Thus normalization and
correction factors should be applied before
background subtraction (or should be applied to the
background values equally).
If the intensities have been corrected for a variation of the
incident intensity as a function of a data collection
variable (examples: source fluctuations in synchrotrons,
\q-compensated slits in conventional diffractometers,
spectral corrections for white-beam experiments) the
correction function should be specified as
_pd_proc_intensity_incident. The normalization should be
specified in _pd_proc_intensity_incident as a value to be
used to divide the measured intensities to obtained the
normalized diffractogram. Thus, the
_pd_proc_intensity_incident values should increase as the
incident flux is increased.
The other normalization factors applied to the dataset (for
example, Lp corrections, compensation for variation in
counting time) may be specified in _pd_proc_intensity_norm.
The function should be specified as the one used to divide the
measured intensities.
;
_name '_pd_proc_ls_[pd]'
_category dictionary_definition
_type null
_definition
;
This section is used to define parameters relevant to a
least-squares fit to a powder diffractogram, using a Rietveld
or other full-profile (e.g. Pauley or Le-Bail methods) fit.
Note that values in this section refer to full-pattern fitting.
Use the appropriate items for single-crystal analyses from the core
dictionary for structural refinements using diffraction intensities
estimated from a powder diffractogram by pattern decomposition
methods. Also note that many entries in the core _refine_ls_* entries
may also be useful (for example _refine_ls_shift/esd_*).
;
data_pd_proc_ls_background_function.
_name '_pd_proc_ls_background_function'
_category pd_proc_ls
_type char
_definition
;
Description of the background treatment mechanism used to
fit the dataset.
For refinements where background is computed from a
function fit to the difference between obs-calc, it is
recommended that in addition to a description of the
function (e.g. Chebychev polynomial), the actual equation(s)
used be included in TeX, or a programming language such
as FORTRAN or C. Include also the values used for the
coefficients used in the background function with their
e.s.d.'s. The background values for each data point
computed from the function should be specified in
_pd_proc_intensity_calc_bkg.
If background correction is performed using extrapolation
from a set of points at fixed locations, these points
should be defined using _pd_proc_intensity_fix_bkg, and
_pd_proc_ls_background_function should indicate the
extrapolation method (linear extrapolation, spline, etc.).
_pd_proc_ls_background_function should also indicate how the
points were determined (automatically, by visual estimation,
etc.) and whether the values were refined to improve the
agreement. The extrapolated background intensity value for
each data point should be specified in
_pd_proc_intensity_calc_bkg.
;
_name '_pd_proc_ls_peak_cutoff'
_category pd_proc_ls
_type numb
_list no
_esd no
_definition
;
Describes where peak intensity computation is
discontinued as a fraction of the intensity of the
peak at maximum. Thus for a value of 0.005, the
tails of a diffraction peak are neglected
after the intensity has dropped below 0.5% of the
diffraction intensity at the maximum.
;
data_pd_proc_ls_pref_orient_corr.
_name '_pd_proc_ls_pref_orient_corr'
_category pd_proc_ls
_type char
_definition
;
Description of the preferred orientation correction if
such a correction is used. Omitting this entry
implies no preferred orientation correction
has been used. If a function form is used, it is
recommended that the actual equation in TeX, or a
programming language, be used to specify the function as
well as a description. Include the value(s) used for the
correction with e.s.d.'s.
;
loop_
_name
'_pd_proc_ls_prof_R_factor'
'_pd_proc_ls_prof_wR_factor'
'_pd_proc_ls_prof_wR_expected'
_category pd_proc_ls
_type numb
_definition
;
Rietveld/Profile fit R-factors
Note that the R-factor computed for Rietveld refinements
using the extracted reflection intensity values (often
called the Rietveld or Bragg R-factor) is not properly a
profile R-factor. This R-factor may be specified using
the conventional R-factor, _refine_ls_R_factor_all.
_pd_proc_ls_prof_R_factor, often called R~p~, is an
unweighted fitness metric for the agreement between the
observed and computed diffraction patterns
R~p~ = sum~i~ ( I~obs~(i) - I~calc~(i) )
/ sum~i~ ( I~obs~(i) )
_pd_proc_ls_prof_wR_factor, often called R~wp~, is a
weighted fitness metric for the agreement between the
observed and computed diffraction patterns
R~wp~ = SQRT {
sum~i~ ( w(i) * [ I~obs~(i) - I~calc~(i) ] ^2^ )
/ sum~i~ ( w(i) * [I~obs~(i)]^2^ ) }
_pd_proc_ls_prof_wR_expected, sometimes called the
theoretical R~wp~, is a weighted fitness metric for the
statistical precision of the dataset. For an idealized fit,
where all deviations between the observed intensities and
those computed from the model are due to statistical
fluctuations, the observed R~wp~ should match the expected
R-factor. In reality R~wp~ will always be higher than
R~expected~.
R~expected~ = SQRT {
(n - p) / sum~i~ ( w(i) * [I~obs~(i)]^2^ ) }
Note that in the above equations,
w(i) is the weight for the ith data point (see
_pd_proc_ls_weight)
I~obs~(i) is the observed intensity for the ith data
point (see _pd_meas_count_total,
_pd_meas_intensity_total or _pd_proc_total).
I~calc~(i) is the computed intensity for the ith data
point with background and other corrections
applied to match the scale of the observed dataset
(see _pd_calc_intensity_total).
n is the total number of data points (see
_pd_proc_number_of_points) less the number of
data points excluded from the refinement.
p is the total number of refined parameters.
;
loop_
_name
'_pd_proc_ls_prof_R_factor'
'_pd_proc_ls_prof_wR_factor'
'_pd_proc_ls_prof_wR_expected'
_category pd_proc_ls
_type numb
_definition
;
Rietveld/Profile fit R-factors
Note that the R-factor computed for Rietveld refinements
using the extracted reflection intensity values (often
called the Rietveld or Bragg R-factor) is not properly a
profile R-factor. This R-factor may be specified using
the conventional R-factor, _refine_ls_R_factor_all.
_pd_proc_ls_prof_R_factor, often called R~p~, is an
unweighted fitness metric for the agreement between the
observed and computed diffraction patterns
R~p~ = sum~i~ ( I~obs~(i) - I~calc~(i) )
/ sum~i~ ( I~obs~(i) )
_pd_proc_ls_prof_wR_factor, often called R~wp~, is a
weighted fitness metric for the agreement between the
observed and computed diffraction patterns
R~wp~ = SQRT {
sum~i~ ( w(i) * [ I~obs~(i) - I~calc~(i) ] ^2^ )
/ sum~i~ ( w(i) * [I~obs~(i)]^2^ ) }
_pd_proc_ls_prof_wR_expected, sometimes called the
theoretical R~wp~, is a weighted fitness metric for the
statistical precision of the dataset. For an idealized fit,
where all deviations between the observed intensities and
those computed from the model are due to statistical
fluctuations, the observed R~wp~ should match the expected
R-factor. In reality R~wp~ will always be higher than
R~expected~.
R~expected~ = SQRT {
(n - p) / sum~i~ ( w(i) * [I~obs~(i)]^2^ ) }
Note that in the above equations,
w(i) is the weight for the ith data point (see
_pd_proc_ls_weight)
I~obs~(i) is the observed intensity for the ith data
point (see _pd_meas_count_total,
_pd_meas_intensity_total or _pd_proc_total).
I~calc~(i) is the computed intensity for the ith data
point with background and other corrections
applied to match the scale of the observed dataset
(see _pd_calc_intensity_total).
n is the total number of data points (see
_pd_proc_number_of_points) less the number of
data points excluded from the refinement.
p is the total number of refined parameters.
;
loop_
_name
'_pd_proc_ls_prof_R_factor'
'_pd_proc_ls_prof_wR_factor'
'_pd_proc_ls_prof_wR_expected'
_category pd_proc_ls
_type numb
_definition
;
Rietveld/Profile fit R-factors
Note that the R-factor computed for Rietveld refinements
using the extracted reflection intensity values (often
called the Rietveld or Bragg R-factor) is not properly a
profile R-factor. This R-factor may be specified using
the conventional R-factor, _refine_ls_R_factor_all.
_pd_proc_ls_prof_R_factor, often called R~p~, is an
unweighted fitness metric for the agreement between the
observed and computed diffraction patterns
R~p~ = sum~i~ ( I~obs~(i) - I~calc~(i) )
/ sum~i~ ( I~obs~(i) )
_pd_proc_ls_prof_wR_factor, often called R~wp~, is a
weighted fitness metric for the agreement between the
observed and computed diffraction patterns
R~wp~ = SQRT {
sum~i~ ( w(i) * [ I~obs~(i) - I~calc~(i) ] ^2^ )
/ sum~i~ ( w(i) * [I~obs~(i)]^2^ ) }
_pd_proc_ls_prof_wR_expected, sometimes called the
theoretical R~wp~, is a weighted fitness metric for the
statistical precision of the dataset. For an idealized fit,
where all deviations between the observed intensities and
those computed from the model are due to statistical
fluctuations, the observed R~wp~ should match the expected
R-factor. In reality R~wp~ will always be higher than
R~expected~.
R~expected~ = SQRT {
(n - p) / sum~i~ ( w(i) * [I~obs~(i)]^2^ ) }
Note that in the above equations,
w(i) is the weight for the ith data point (see
_pd_proc_ls_weight)
I~obs~(i) is the observed intensity for the ith data
point (see _pd_meas_count_total,
_pd_meas_intensity_total or _pd_proc_total).
I~calc~(i) is the computed intensity for the ith data
point with background and other corrections
applied to match the scale of the observed dataset
(see _pd_calc_intensity_total).
n is the total number of data points (see
_pd_proc_number_of_points) less the number of
data points excluded from the refinement.
p is the total number of refined parameters.
;
data_pd_proc_ls_profile_function.
_name '_pd_proc_ls_profile_function'
_category pd_proc_ls
_type char
_definition
;
Description of the profile function used to
fit the dataset. If a function form is used, it is
recommended that the actual equation in TeX, or a
programming language, be used to specify the function as
well as a description. Include the values used for the
profile function coefficients and their e.s.d.'s.
;
data_pd_proc_ls_special_details.
_name '_pd_proc_ls_special_details'
_category pd_proc_ls
_type char
_definition
;
Additional characterization information relevant to
non-routine steps used for refinement of a structural model
that cannot be specified elsewhere.
;
_name '_pd_proc_ls_weight'
_category pd_data
_type numb
_list yes
_esd no
_definition
;
Weight applied to each profile point. These values
may be omitted if the weights are 1/\s^2^ where
\s is the e.s.d. for the _pd_proc_intensity_net
values.
A weight value of zero is used to indicate a data
point not used for refinement (see
_pd_proc_info_excluded_regions).
;
data_pd_proc_number_of_points.
_name '_pd_proc_number_of_points' _category pd_data _type numb _enumeration_range 1: _definition ; The total number of data points in the processed diffractogram. ;
_name '_pd_proc_recip_len_Q'
_category pd_data
_type numb
_list both
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'reciprocal angstroms'
*1.0
'_pm'
'reciprocal picometres'
*100.
'_nm'
'reciprocal nanometres'
/10.
_definition
;
Length in reciprocal space (|Q|= 2\p/d) corresponding to
an intensity point.
;
_name '_pd_proc_wavelength'
_category pd_data
_type numb
_list both
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'angstroms'
*1.0
'_pm'
'picometres'
/100.
'_nm'
'nanometres'
*10.
_definition
;
Wavelength of incident radiation computed from secondary
calibration information (time of flight and synchrotron). This
will be a single value for CW methods or may vary for each
data point and be looped with the intensity values for
energy-dispersive measurements.
;
_name '_pd_refln_[pd]' _category dictionary_definition _type null _definition ; This section provides a mechanism to identify each peak in the peak-table section (_pd_peak_) with the phase(s) (_pd_phase_id) and the reflection indices (_pd_refln_index_) associated with the peak. There are no restrictions on the number of phases or reflections associated with an observed peak. Reflections may also be included that are not observed; use ? for the _pd_refln_peak_id. ;
loop_
_name
'_pd_refln_index_h'
'_pd_refln_index_k'
'_pd_refln_index_l'
_category pd_refln
_type numb
_list yes
_list_mandatory yes
_definition
;
Miller indices of the reflection assigned to the peak. These
should be indexed by the unit cell dimensions defined by the
data items _cell_angle_ and _cell_length_ either in the current
data block, or if _pd_refln_phase_id is specified
as non-blank, in that data block.
;
loop_
_name
'_pd_refln_index_h'
'_pd_refln_index_k'
'_pd_refln_index_l'
_category pd_refln
_type numb
_list yes
_list_mandatory yes
_definition
;
Miller indices of the reflection assigned to the peak. These
should be indexed by the unit cell dimensions defined by the
data items _cell_angle_ and _cell_length_ either in the current
data block, or if _pd_refln_phase_id is specified
as non-blank, in that data block.
;
loop_
_name
'_pd_refln_index_h'
'_pd_refln_index_k'
'_pd_refln_index_l'
_category pd_refln
_type numb
_list yes
_list_mandatory yes
_definition
;
Miller indices of the reflection assigned to the peak. These
should be indexed by the unit cell dimensions defined by the
data items _cell_angle_ and _cell_length_ either in the current
data block, or if _pd_refln_phase_id is specified
as non-blank, in that data block.
;
_name '_pd_refln_peak_id'
_category pd_refln
_type char
_list yes
_list_reference _list_reference
_list_link_parent '_pd_peak_id'
loop_
_list_uniqueness
'_pd_refln_peak_id'
'_pd_refln_phase_id'
_definition
;
Code which identifies the powder diffraction peak that
contains the current reflection. This code must match a
_pd_peak_id code.
;
_name '_pd_refln_phase_id'
_category pd_refln
_type char
_list yes
_list_reference _list_reference
_list_link_parent '_pd_phase_id'
_definition
;
Code which identifies the crystal phase associated with this
reflection. This code must match a _pd_phase_id code.
;
_name '_pd_refln_wavelength_id'
_category pd_refln
_type char
_list yes
_list_reference _list_reference
_list_link_parent '_diffrn_radiation_wavelength_id'
_definition
;
Code which identifies the wavelength associated with the
reflection and the peak pointed to by _pd_refln_peak_id.
This code must match a _diffrn_radiation_wavelength_id code.
;
_name '_pd_spec_[pd]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
_pd_spec_mounting ?
_pd_spec_mount_mode transmission
_pd_spec_orientation horizontal
_pd_spec_preparation ?
;
;
;
_definition
;
This section contains information about the specimen used
for measurement of the diffraction dataset. Note that information
about the sample (the batch of material where the specimen was
obtained), is specified in _pd_prep_.
;
_name '_pd_spec_mount_mode' _category pd_samp _type char loop_ _enumeration reflection transmission _definition ; A description code of beam path through the specimen. ;
_name '_pd_spec_mounting' _category pd_samp _type char loop_ _example 'Vanadium can with He exchange gas' 'quartz capillary' 'packed powder pellet' 'drifted powder on off-cut Si' 'drifted powder on kapton film' _definition ; A description of how the specimen is mounted. ;
_name '_pd_spec_orientation'
_category pd_samp
_type char
loop_
_enumeration
horizontal
vertical
both
_definition
;
The orientation of the \w (\q) and 2\q axis.
Note that this axis is parallel to the specimen axial axis
and perpendicular to the plane containing the incident and
scattered beams.
Thus for a horizontal orientation, scattering
measurements are made in a plane perpendicular to the
ground (the 2\q axis is parallel to the ground);
for vertical orientation scattering, measurements are
made in a plane parallel with the ground (the 2\q axis
is perpendicular to the ground.) `Both' is appropriate for
experiments where measurements are made in both planes,
for example using 2-D detectors.
;
_name '_pd_spec_preparation'
_category pd_samp
_type char
loop_
_example
'Wet grinding in acetone'
'sieved through 200 cm mesh'
'spray dried in water with 1% clay'
_definition
;
A description of preparation steps for producing the
diffraction specimen from the sample. Include any procedures
related to grinding, sieving, spray drying, etc. For
information relevant to how the sample is synthesized, use
the _pd_prep_ entries.
;
_name '_pd_spec_shape' _category pd_samp _type char loop_ _enumeration cylinder flat_sheet irregular _definition ; A description code of the specimen shape. ;
loop_
_name
'_pd_spec_size_axial'
'_pd_spec_size_equat'
'_pd_spec_size_thick'
_category pd_samp
_type numb
loop_
_units_extension
_units_description
_units_conversion
' '
'millimetres'
*1.0
'_cm'
'centimetres'
*10.
_enumeration_range 0.0:
_definition
;
The size of the specimen in three mutually perpendicular
directions.
The perpendicular to the plane containing the incident
and scattered beam is the _axial direction.
In transmission geometry, the scattering vector is parallel
to *_equat and in reflection geometry the scattering vector is
parallel to *_thick.
;
loop_
_name
'_pd_spec_size_axial'
'_pd_spec_size_equat'
'_pd_spec_size_thick'
_category pd_samp
_type numb
loop_
_units_extension
_units_description
_units_conversion
' '
'millimetres'
*1.0
'_cm'
'centimetres'
*10.
_enumeration_range 0.0:
_definition
;
The size of the specimen in three mutually perpendicular
directions.
The perpendicular to the plane containing the incident
and scattered beam is the _axial direction.
In transmission geometry, the scattering vector is parallel
to *_equat and in reflection geometry the scattering vector is
parallel to *_thick.
;
loop_
_name
'_pd_spec_size_axial'
'_pd_spec_size_equat'
'_pd_spec_size_thick'
_category pd_samp
_type numb
loop_
_units_extension
_units_description
_units_conversion
' '
'millimetres'
*1.0
'_cm'
'centimetres'
*10.
_enumeration_range 0.0:
_definition
;
The size of the specimen in three mutually perpendicular
directions.
The perpendicular to the plane containing the incident
and scattered beam is the _axial direction.
In transmission geometry, the scattering vector is parallel
to *_equat and in reflection geometry the scattering vector is
parallel to *_thick.
;