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Approval requested for CIF Core 2.1

  • To: Multiple recipients of list <comcifs-l@iucr.org>
  • Subject: Approval requested for CIF Core 2.1
  • From: Brian McMahon <bm@iucr.org>
  • Date: Fri, 12 Feb 1999 17:18:12 GMT

On behalf of the Core Dictionary Management Group, I request formal approval
for version 2.1 of the core CIF dictionary. The dictionary is available by
anonymous ftp from the URL 

The discussions leading to the final form of the dictionary may be consulted
at the archive of the coreDMG discussion list

Full members of COMCIFS should register their approval within one month; a
response by the end of February would be greatly appreciated.

For general information I append the log of changes from version 2.0.1, the
last approved version.

Brian McMahon                                             tel: +44 1244 342878
Research and Development Officer                          fax: +44 1244 314888
International Union of Crystallography                  e-mail:  bm@iucr.ac.uk
5 Abbey Square, Chester CH1 2HU, England                         bm@iucr.org

   1996-11-27  Release version 2.0. IUCr
   1997-01-20  BMcM:
               Some small changes thanks to PMDF. Double space after period
                 at end of sentence changed to single space throughout;
                 _citation_database_id_Medline _diffrn_detector_type moved
                 to correct alphabetic sequence; space introduced between
                 sentences in definition of _citation_journal_id_CSD; some
                 other minor grammatical changes
   1997-10-30  BMcM: (changes to align with Acta C Notes for Authors)
               Obsoleted *_obs_* entries in REFLNS and REFINE_LS categories
                 and replaced with *_gt_*; obsoleted _refine_ls_shift/esd_
                 by _refine_ls_shift/su_; obsoleted
                 _atom_site_thermal_displace_type by *_adp_type
   1997-11-05  BMcM: (changes to align with Acta C Notes for Authors)
               Added _diffrn_detector_area_resol_mean,
                 _diffrn_measured_fraction_theta_max and *_full,
   1997-11-05  BMcM: Added _reflns_number_Friedel; changed various *_obs
                 items in examples to *_gt equivalents and likewise for
                 other obsoleted items
   1997-11-24  BMcM: Slightly changed wording of _reflns_number_Friedel and
                 _reflns_threshold_expression at suggestion of I.D.Brown.
                 Modified definition of _refine_ls_abs_structure_Flack and
                 changed the text of the example in category REFINE at
                 the request of H.D.Flack.
   1997-12-08  BMcM: Removed the phrase "(enantiomorph or polarity)" from
                 _refine_ls_abs_structure_Flack and *_Rogers because
                 "absolute structure" is a phrase uniquely defined (H.D.Flack)
   1997-12-08  BMcM: Several instances of \s changed to u
   1997-12-08  BMcM: Modified definitions of _reflns_number_total and
                 *_Friedel (after H.D.Flack) to clarify the distinction between
                 crystal-class and Laue-symmetry independent reflection sets
   1997-12-08  BMcM: Added _chemical_absolute_configuration and
                  _chemical_optical_rotation (H.D.Flack)
   1998-08-04  BMcM: Moved _diffrn_pressure_history and _diffrn_thermal_history
                  from draft msCIF dictionary to core as
                  _exptl_crystal_pressure_history and
                  _exptl_crystal_thermal_history (G. Madariaga/I.D.Brown)
                    Moved _diffrn_symmetry_description and REFINE_LS_CLASS
                  from draft msCIF dictionary to core (G. Madariaga/I.D.Brown)
   1998-08-04  BMcM: Minor rewordings of _refine_ls_R_Fsqd_factor,
                  _refine_ls_R_I_factor, various definitions referring to
                  F_calc in electrons, and _reflns_shell_number_unique_*
   1998-08-04  BMcM: added _reflns_Friedel_coverage (H.D.Flack/S.R.Hall)
   1998-08-04  BMcM: changed formula for F(000) (from
                  F(000) = [ sum (f~r~^2^ + f~i~^2^) ]^1/2^     to
                  F(000) = [ (sum f~r~)^2^ + (sum f~i~)^2^ ]^1/2^ ) (H.D.Flack)
   1998-08-04  BMcM: added 'syn' and 'unk' as enumerations to
                  _chemical_absolute_configuration (H.D.Flack/A.Linden)
   1998-09-02  BMcM: added _exptl_crystal_size_length and modified slightly
                  the definition of _exptl_crystal_size_ (W.Clegg/I.D.Brown)
                    Added _diffrn_attenuator_material (I.D.Brown)
                    Added sentence explaining the physical meaning of the
                  _enumeration_range to _refine_ls_abs_structure_Flack
                    Some rewording in _chemical_absolute_configuration implying
                  that for absolute configuration determination the measurement
                  and reporting of the optical rotation in solution are
                  considered mandatory. (H.D.Flack)
                    Some rewording in _reflns_number_total and *_gt to clarify
                  the inclusion of Friedel reflections; addition of
                  _reflns_Friedel_coverage; deletion of _reflns_number_Friedel
                    Further minor rewording to _reflns_shell_number_unique_all,
                  *_gt, *_obs (H.D.Flack)
   1998-09-10  BMcM: transferred _diffrn_reflns_number_of_classes and the
                  categories DIFFRN_REFLNS_CLASS, REFLNS_CLASS and
                  REFLNS_SHELL_CLASS from the draft msCIF dictionary; added
                  _diffrn_refln_class_code and _refln_class_code to link
                  individual reflections to their related categories.
   1998-12-08  BMcM: implemented H.D. Flack's reworking of DIFFRN_REFLNS_CLASS,
                  REFLNS_CLASS, REFLNS_SHELL_CLASS and REFINE_LS_CLASS, deleting
                  the latter two; removed _diffrn_reflns_number_of_classes.
   1998-12-15  BMcM: completed the above reworking; fixed embarrassing typo for
   1999-01-16  BMcM: coreDMG review of version 2.1beta5. Numerous small changes
                  from I.D.Brown, the most significant being:
                   _atom_site_occupancy definition clarifies how to impose an
                    experimental uncertainty on the _enumeration_range;
                   _atom_site_U_iso_or_equiv enumeration range set to infinity;
                   _atom_type_analytical_mass_% enumeration range set as 0:100;
                   expanded definitions of _diffrn_radiation_probe and *_type to
                    clarify the distinction between these two items;
                   added reference to _exptl_crystal_size to the definition of
                    _exptl_crystal_description, and modified the definition of
                    _exptl_crystal_face_diffr_ ;
                   new data item _refln_d_spacing;
                   clarified the role of _reflns_special_details in specifying
                    whether Friedel pairs have been averaged;
                  Numerous small changes from H.D.Flack, most significantly:
                   removed enumeration range from _diffrn_reflns_counts_ because
                    *_net can go negative;
                   fixed various typos in equations for wR and S;
                   removed reference to Friedel reflections from
   1999-01-24  BMcM: further revision to wording of _refln_symmetry_multiplicity
                   following discussions by HDF and IDB
                  Numerous small changes from G.Madariaga, most significantly:
                   a instead of A for real-space cell lengths
                    (_atom_site_B_iso_or_equiv and _atom_site_U_iso_or_equiv);
                   _related_function alternate for _atom_site_Cartn_ & _fract_;
                   "or scattering lengths" added to _atom_type_scat_source;
                   deleted incorrect _list_reference in DIFFRN_RADIATION;
                   added rtf to enumeration in _publ_body_format;
                   added enumeration range to _refine_ls_abs_structure_Rogers
   1999-02-04  BMcM: fixed some long lines
   1999-02-06  BMcM: data names using sigma as an indicator of experimental
                     standard uncertainty replaced by equivalents using the
                     preferred 'u' notation (HDF):
                 (_reflns_shell_meanI_over_sigI_obs already replaced by *_gt)
                   addition of '_related function alternate' to new data
                     items corresponding to old items with
                     '_related_function replace' (SRH)
                   Example for _citation_journal_id_CSD changed to 0070 to
                     reflect current practice at PDB (F.C.Bernstein)
                   Added _atom_type_scat_dispersion_source (GM)