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Round 3 of CIF core revision
- To: Multiple recipients of list <[email protected]>
- Subject: Round 3 of CIF core revision
- From: "I. David Brown" <[email protected]>
- Date: Mon, 21 Oct 2002 16:59:10 +0100 (BST)
Dear colleagues,
The deadline for comments on the previous set of proposed
changes to the CIF core dictionary (Cell and Chemical categories)
has come and gone and I have received one response which pointed
out a few typographical errors. These have been corrected. The
lack of replies from the rest of you is either a sign of apathy
or approval. In the absence of positive evidence of apathy (such
as an email saying you are too bored to check through the
proposals) I interpret silence as approval and declare the Cell
and Chemical items approved.
In this email I list below proposals in the Citation, Database
and Diffrn categories. Note that some of these items have
already been approved but they are included here for
completeness. If there are problems with these items, we can
reopen the discussion.
PLEASE RESPOND BEFORE NOVEMBER 11.
Again, silence means approval but your positive comments are
welcome as evidence that you are still alive and are receiving
(and reading) your email.
Best wishes
David
Proposal below - keep on scrolling
*****************************************************
Dr.I.David Brown, Professor Emeritus
Brockhouse Institute for Materials Research,
McMaster University, Hamilton, Ontario, Canada
Tel: 1-(905)-525-9140 ext 24710
Fax: 1-(905)-521-2773
[email protected]
*****************************************************
##############################################
#
# Items included in this round
#
##############################################
#
# CITATION
# _citation_database_id_CSD
# DATABASE
# _database_code_depnum_ccdc_fiz
# _database_code_depnum_ccdc_journal
# _database_code_depnum_ccdc_archive
# _database_CSD_history
# DIFFRN
# _diffrn_ambient_pressure_gt
# _diffrn_ambient_pressure_lt
# _diffrn_ambient_temperature_gt
# _diffrn_ambient_temperature_lt
# DIFFRN_STANDARDS
# _diffrn_standards_decay_%_lt
# DIFFRN_REFLNS
# _diffrn_reflns_measured_faction_resolution_full
# _diffrn_reflns_measured_faction_resolution_max
# _diffrn_reflns_resolution_full
# _diffrn_reflns_resolution_max
###################################################
#
# CITATION category
#
###################################################
data_citation_database_id_CSD
_name '_citation_database_id_CSD'
_category citation
_type char
_list yes
_list_reference '_citation_id'
_example LEKKUH
_definition
; Identifier ('refcode') of the database record in the Cambridge
Structural Database containing details of the cited structure.
;
# COMMENT: Submitted by Brian McMahon
# STATUS: Approved 2001-12-03
####################################################
#
# DATABASE Category
#
####################################################
data_database_code_depnum_ccdc_fiz
_name '_database_code_depnum_ccdc_fiz'
_category database
_type char
_definition
; Deposition numbers assigned by the Fachinformatsions Zentrum
Karlsruhe (FIZ) to files containing structural information
archived by the Cambridge Crystallographic Centre (CCDC)
;
# COMMENT: For use in the archives of CCDC. Submitted by CCDC
# STATUS: approved 2002-02-28
data_database_code_depnum_ccdc_journal
_name '_database_code_depnum_ccdc_journal'
_category database
_type char
_definition
; Deposition numbers assigned by various journal to files
containing structural information archived by the Cambridge
Crystallographic Data Centre (CCDC)
;
# COMMENT: For use in the archives of CCDC. Submitted by CCDC
# STATUS: approved 2002-02-28
data_database_code_depnum_ccdc_archive
_name '_database_code_depnum_ccdc_archive'
_category database
_type char
_definition
; Deposition numbers assigned by the Cambridge Crystallographic
Data Centre (CCDC) to files containing structural information
archived by the CCDC.
;
# COMMENT: For use in the archives of CCDC. Submitted by CCDC
# STATUS: approved 2002-02-28
data _database_CSD_history
_name '_database_CSD_history'
_category database
_type char
_list yes
_list_reference ?
_example ?
_definition
; A history of changes made by Cambridge Crystallographic Data
Centre and incorporated into the Cambridge Structural Database
(CSD).
;
# COMMENT: Requested by the CCDC
# STATUS: Open for discussion
###########################################
#
# DIFFRN category
#
###########################################
data_diffrn_ambient_pressure_*
loop_ _name
'_diffrn_ambient_pressure_gt'
'_diffrn_ambient_pressure_lt'
_category diffrn
_type numb
_type_conditions esd
_enumeration_range 0.0:
_units kPa
_units_detail 'kilopascals'
_definition
; The mean pressure in kilopascals above which (_*_gt) or below
which (_*_lt) the intensities were measured.
;
# COMMENT; Provides for a pressure range to be indicated.
# STATUS: Open for discussion
data_diffrn_ambient_temperature_*
loop_ _name
'_diffrn_ambient_temperature_gt'
'_diffrn_ambient_temperature_lt'
_category diffrn
_type numb
_type_conditions esd
_enumeration_range 0.0:
_units K
_units_detail 'kelvins'
_definition
; The mean temperature in kelvins above which (_*_gt) or below
which (_*_lt) the intensities were measured.
;
# COMMENT: Provides for a range of temperatures to be specified.
# STATUS: Open for discussion
################################################
#
# DIFFRN_SOURCE
#
################################################
data_diffrn_source_take-off_angle
_name '_diffrn_source_take-off_angle'
_category diffrn_source
_type numb
_enumeration_range 0:90
_units degrees
_example ?
_definition
; The angle between the surface of the target and the x-ray beam
for beams generated by traditional x-ray tubes.
;
# COMMENT: Suggested by the powder DMG.
# STATUS: Open for discussion
######################################
#
# DIFFRN_STANDARDS category
#
######################################
data_diffrn_standards_decay_%
_name '_diffrn_standards_decay_%_lt'
_category diffrn_standards
_type numb
_enumeration_range :100
_definition
; An upper limit on the percentage decrease in the mean
intensity of the set of standard reflections measured at the
start of the measurement of the diffraction pattern and at the
end. This value is used when the decay is too small to be
detected.
;
# COMMENT: Many experiments show no detectable decay and there is no provision
# of this at the moment other than to enter 0.0.
# STATUS: Open for discussion
#################################################
#
# DIFFRN_REFLNS
#
#################################################
data_diffrn_reflns_measured_faction_resolution_full
_name '_diffrn_reflns_measured_faction_resolution_full'
_category diffrn_reflns
_list yes
_type numb
_enumeration_range 0:1.0
_related_item '_diffrn_measured_fraction_theta_full'
_related_function replace
_definition
; Fraction of unique (symmetry-independent) reflections measured
out to the resolution given in _diffrn_reflns_resolution_full.
This number should be very close to 1.0, since it represents the
fraction of reflections measured in the part of the diffraction
pattern that is essentially complete.
;
# COMMENT: Replacement for _diffrn_measured_fraction_theta_full, moved to a
# more appropriate category and defined in terms of resolution rather than
# angle which depends on the radiation used.
# STATUS: Open for discussion
data__diffrn_reflns_measured_faction_resolution_max
_name '_diffrn_reflns_measured_faction_resolution_max'
_category diffrn_reflns
_list yes
_type numb
_enumeration_range 0:1.0
_related_item '_diffrn_measured_fraction_theta_max'
_related_function replace
_definition
; Fraction of unique (symmetry-independent) reflections measured
out to the resolution given in _diffrn_reflns_resolution_max.
;
# COMMENT: Replacement for _diffrn_measured_fraction_theta_max, moved to a
# more appropriate category and defined in terms of resolution rather than
# angle which depends on the radiation used.
# STATUS: Open for discussion
data_diffrn_reflns_resolution_full
_name '_diffrn_reflns_resolution_full'
_category diffrn_reflns
_type numb
_enumeration_range 0.0:
_units A^-1^
_units_detail 'reciprocal angstroms'
_related_item '_diffrn_reflns_theta_full'
_related_function replace
_definition
; The resolution in reciprocal angstroms at which the measured
reflection count is close to complete. The fraction of unique
reflections measured out to this resolution is given by
_diffrn_reflns_measured_faction_resolution_full
;
# COMMENT: Replacement for _diffrn_reflns_theta_full expressed in terms of
# resolution rather than an angle that depends on the radiation used.
# STATUS: Open for discussion
data_diffrn_reflns_resolution_max
_name '_diffrn_reflns_resolution_max'
_category diffrn_reflns
_type numb
_enumeration_range 0.0:
_units A^-1^
_units_detail 'reciprocal angstroms'
_related_item '_diffrn_reflns_theta_max'
_related_function replace
_definition
; Maximum resolution of the measured diffraction pattern.
;
# COMMENT: Replacement for _diffrn_reflns_theta_max expressed in terms of
# resolution rather than an angle that depends on the radiation used.
# STATUS: Open for discussion
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