[IUCr Home Page] [CIF Home Page]
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Round 3 of CIF core revision



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
idbrown@mcmaster.ca
*****************************************************


##############################################
#
#  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




[Send comment to list secretary]
[Reply to list (subscribers only)]


Copyright © International Union of Crystallography

IUCr Webmaster