CIF_COD

Version: 0.2.1 (2019-05-17)

COD_DATABASE

The CATEGORY of data items used for COD bookkeeping purposes such as assigning the COD database code.

_cod_database.code

A seven digit code assigned by the Crystallography Open Database (COD) to the crystal structure described in the CIF.

COD_RELATED_ENTRY

The CATEGORY of data items used to describe the relationship between a COD entry and related entries in the COD or other databases.

_cod_related_entry.id

Value is a unique key to a set of COD_RELATED_ENTRY items in a looped list.

_cod_related_entry.code

The entry identifier in the related database.

_cod_related_entry.database

The name of a database in which the related entry (with the code given in _cod_related_entry.code) is stored. If this data value is not given or has the value '.', it should be assumed that the code given in _cod_related_entry.code refers to the same database as the entry which is under discussion (i.e. from which the _cod_related_entry.code is taken).

_cod_related_entry.description

A short human-readable description of the relationship between the entries.

_cod_related_entry.uri

The uniform resource identifier (URI) of the related entry given in the _cod_related_entry.code data item.

COD_DATA_SOURCE

The CATEGORY of data items used to record and trace sources of the information deposited into the COD.

_cod_data_source.file

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 URI components since these components usually have no sense on the recipient's system. In Unix parlance, the value recorded should be the basename of the original file. If the full, permanent URI is known and recorded the _cod_data_source.URI data item 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 the Coeditor Code as a CIF file name permitting to identify the original paper where the structure is discussed. Other journals may use the DOI of the original article as a part of the file name of the supplementary CIF file which also permits one to trace back the original paper.

_cod_data_source.block

Specifies the name of the data block 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 data block 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 irrelevant and may be omitted or may contain value '.' (dot).

_cod_data_source.uri

Specifies the uniform resource identifier (URI) of the file that served as a source of data in this COD entry. If the full, permanent URI is known and recorded, this may be used instead of _cod_data_source.file. For many data sources, however, the basename contains enough information to locate the original source. See the full discussion under _cod_data_source.file.