The major differences apparent to the average user are:
It is a requirement of CIFs conforming to DDL version 1.4 and above that a single loop_ construct may contain only data names of the same category.
The data names in the dictionary are arranged alphabetically by category; in the formatted versions, the current category is identified in the running head to each page.
data_atom_type_[] _name '_atom_type_[]' _category category_overview _type null _definition ; Data items in the ATOM_TYPE category record details about properties of the atoms that occupy the atom sites, such as the atomic scattering factors. ;The square brackets may include a code for the relevant dictionary extension; e.g. a symmetry CIF dictionary might extend the contents of the atom_type category and have an annotation of the new features introduced to the category in a data block for _atom_type_[sym].
A similar explanatory purpose was behind the _chemical_formula_appendix entry in the original Core dictionary, which has been deleted from version 2.0 and above.
For strict compatibility with old data files, a compatibility dictionary has been produced. This may be used by dictionary validation software to permit the recognition of the old data names, but it should not be used to generate such data names in new data files.
data_on_this_dictionary _dictionary_name cif_core.dic _dictionary_version 2.0.1 _dictionary_update 1997-01-20 _dictionary_history ; 1991-05-27 Created from CIF Dictionary text. SRH ... 1996-11-27 Release version 2.0. IUCr ... ;These strings should be used within a CIF to identify the dictionary version with which that CIF is compatible, e.g.
data_cif_example _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.0.1 _audit_conform_dict_location ftp://ftp.iucr.ac.uk/pub/cif_core.2.0.1.dicNote from the example a typical URL specifying the file name of the current Core dictionary. On the IUCr server, the local file name is compounded of the dictionary name and version strings; but if the dictionary were downloaded to a DOS computer, it would need to be stored under a different file name. It is the responsibility of an installation accessing dictionary files to provide the mapping between local file names and the dictionary identifiers.
However, any data files wishing to use the new data names introduced in version 2.0 and later should include a record of the version of the dictionary against which the file was compiled. This is achieved by adding to each data block the pair of entries indicated below for the most recent version:
_audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.0.1
This will become increasingly important as dictionary validation software is written that checks data types, value ranges and interdependencies.
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