#\#CIF_2.0
data_CIF_COD
_dictionary.title                CIF_COD
_dictionary.version              0.0.1
_dictionary.date                 2009-06-13
_dictionary.class                Instance
_dictionary.ddl_conformance      3.13.1
loop_
_dictionary_audit.version
_dictionary_audit.date
_dictionary_audit.revision
0.0.1 2009-06-13
;
2009-06-13 Putting all private COD tags used at the moment. S.G.
;
save_category_overview
_definition.id                   CATEGORY_OVERVIEW
_definition.class                Head
_definition.scope                Category
_name.object_id                  CATEGORY_OVERVIEW
_name.category_id                CIF_COD
save_
save_cod_duplicate
_name.category_id                category_overview
_description.text
;
    Data items in this category are to be used for flagging and
    managing duplicate entries when they are spotted in COD.
;
_definition.update               2009-06-13
_definition.class                Set
_definition.scope                Category
_definition.id                   COD_DUPLICATE
_name.object_id                  COD_DUPLICATE
loop_
_description_example.case
_description_example.detail
;
    _cod_duplicate_entry 2011331
;
;
    Example 1 - base on COD entry 1000000.cif, revision 350
    svn://www.crystallography.net/cod/cif/1/1000000.cif
    http://www.crystallography.net/1000000.cif
;
save_
save_cod_duplicate_entry
_name.category_id                cod_duplicate
_description.text
;
    Specifies that the COD entry containing this data item is
    considered to be a duplicate of another entry. The COD number of
    this other entry, which is considered to be "primary" entry for
    the structure, is specified as a value of this tag. As a rule,
    the "primary" entry should be the most complete and comprehensive
    structure description in COD.

    This tag is intended to give hints which entries carry exactely
    the same information and might be excluded from
    statistics. Normally, the duplicates are not deposited into COD;
    if a duplicate is already in the COD collection, however, it can
    not be simple removed since COD numbers are assigned
    permanently. Thus, this tag is used to flag such entries when
    noticed.
;
_definition.update               2009-06-13
_definition.class                Datum
_type.container                  Single
_type.contents                   Text
_definition.id                   '_cod_duplicate_entry'
_name.object_id                  '_cod_duplicate_entry'
save_
save_cod_data_source
_name.category_id                category_overview
_description.text
;
    Data items from this category are used to record and trace sources
    of information deposited into COD.
;
_definition.update               2009-06-13
_definition.class                Set
_definition.scope                Category
_definition.id                   COD_DATA_SOURCE
_name.object_id                  COD_DATA_SOURCE
loop_
_description_example.case
_description_example.detail
;
    _cod_data_source_file    bq2131.cif
    _cod_data_source_block   I
;
;
    Example 1 - base on COD entry 2221282.cif, revision 715
    svn://www.crystallography.net/cod/cif/1/2221282.cif
    http://www.crystallography.net/2221282.cif
;
save_
save_cod_data_source_file
_name.category_id                cod_data_source
_description.text
;
    Specifies file name of the file that served as a source of data in
    this COD entry. The file should be recoded without the path or
    other URL components, since these components usually have no sence
    o the recipients system. In Unix parlour, the value recoreded
    should be a basename of the original file. If the full, permamnent
    URL or URN is known and recorded, the _cod_data_source_URN or
    _cod_data_source_URL tags should be used instead. For many data
    sources, however, the basename contains enough information to
    locate the original source. For instance, CIFs published in IUCr
    journals have Coeditor Code as a CIF file name, permitting to
    identify the original paper where the structure is
    discussed. Other journals may used original articles DOI as a part
    of the filename for the supplementary CIF file, which also permits
    to trace back the original paper.

    Currently, only one source of data, the file that contained cell
    constants and atomic coordinates, is recorded, and thus this tag
    is not placed into a loop. In future, if we decide to record other
    sources of data (e.g. bibliography sources or sources of
    experimental information), either new looped tags will be
    introduced or the _list designator of this tag will be changed to
    'both'. The problem with other information is that it often comes
    from the Web or from other databaseses (e.g. from PubMed), and
    thus does not have an indicative file name assigned by a data
    provider.
;
_definition.update               2009-06-13
_definition.class                Datum
_type.container                  Single
_type.contents                   Text
_definition.id                   '_cod_data_source_file'
_name.object_id                  '_cod_data_source_file'
save_
save_cod_data_source_block
_name.category_id                cod_data_source
_description.text
;
    Specifies file name of the datablock within the file specified in
    the cod_data_source_file tag that served as a source of data in
    this COD entry. Only the data block name following the 'data_'
    header keyword should be recorded, not the whole data block
    header; i.e. the value specified here should be 'I', *not*
    'data_I', for a data block with the header 'data_I'.

    Currently, only one source of data, the datablock that contained
    cell constants and atomic coordinates, is recorded, and thus this
    tag is not placed into a loop. If the data source file is not a
    CIF, this tag is irrelevan and may be omited or may contain value
    '.' (dot).
;
_definition.update               2009-06-13
_definition.class                Datum
_type.container                  Single
_type.contents                   Text
_definition.id                   '_cod_data_source_block'
_name.object_id                  '_cod_data_source_block'
save_
save_cod_error
_name.category_id                category_overview
_definition.update               2009-06-13
_definition.class                Set
_definition.scope                Category
_definition.id                   COD_ERROR
_name.object_id                  COD_ERROR
loop_
_description_example.case
_description_example.detail
;
  ... provide error and warning example from COD here
;
;
  ... provide the COD source reference here
;
save_
save_cod_error_flag
_name.category_id                cod_error
_description.text
;
    Describes the severity of errors if such are detected in COD entries:

    none – means that the entry is clean and can be used with
            confidence; normally the tag with this value can be omitted;

    warnings – data or syntax have suspicious properties, or some
                missing pieces of information, but the main data items (unit
                cell, coordinates, chemical formula) should be mostly correct.

                Warnings may used to indicate internal
                inconsistencies (e.g. mismatches between declared
                chemical formula sum and the actual atomic composition),
                that do not show an obviously incorrect structure; unusual bond
                geometries, valencies, packing voids, etc.

    errors – the file has serious errors; the data are either wrong
              or unusable due to dictionary non-conformace, obvious
              data errors, known experimental errors, missing tags.

    retracted – The original paper describing the structure, or the
                 COD CIF file was retracted by authors.

;
_definition.update               2009-06-13
_definition.class                Datum
_type.container                  Single
_type.contents                   Text
_type.purpose                    State
_definition.id                   '_cod_error_flag'
_name.object_id                  '_cod_error_flag'
loop_
_enumeration_set.state
_enumeration_set.detail
none 'no errors are detected in this entry (may be omited)'
warnings 'some suspicious properties of the data or syntax'
errors 'mistakes in the file that make data unusable'
retracted 'structure or paper was retracted by authors'
save_
save_cod_database
_name.category_id                category_overview
_description.text
;
    Data items from this category are used for COD bookkeeping
    records, such as assigned COD number (aka COD database code).
;
_definition.update               2009-06-13
_definition.class                Set
_definition.scope                Category
_definition.id                   COD_DATABASE
_name.object_id                  COD_DATABASE
loop_
_description_example.case
_description_example.detail
;
    _cod_database_code 2011000
;
;
    Example 1 - based on COD entry 2011000.cif, revision 966
    svn://www.crystallography.net/cod/cif/1/2011000.cif
    http://www.crystallography.net/2011000.cif
;
save_
save_cod_database_code
_name.category_id                cod_datatabase
_description.text
;
    Specifies COD number assigned upon deposition into COD to the
    crystal structure described in the CIF.
;
_definition.update               2009-06-13
_definition.class                Datum
_type.container                  Single
_type.contents                   Real
_definition.id                   '_cod_database_code'
_name.object_id                  '_cod_database_code'
save_
