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Category chemical

Category Description

              Data items in the CHEMICAL category would not in general be
               used in a macromolecular CIF. See instead the ENTITY data
               items.

               Data items in the CHEMICAL category record details about the
               composition and chemical properties of the compounds. The
               formula data items must agree with those that specify the
               density, unit-cell and Z values.




Category Examples




Example 1:

    Example 1 - based on data set 9597gaus of Alyea, Ferguson & Kannan
                [Acta Cryst. (1996), C52, 765-767].




    _chemical.entry_id        '9597gaus'
    _chemical.name_systematic
      trans-bis(tricyclohexylphosphine)tetracarbonylmolybdenum(0)




Key Category Items

• _chemical.entry_id



Items in Category chemical

Item Name	Mandatory Code
_chemical.absolute_configuration	no
_chemical.compound_source	no
_chemical.entry_id	yes
_chemical.melting_point	no
_chemical.melting_point_gt	no
_chemical.melting_point_lt	no
_chemical.name_common	no
_chemical.name_mineral	no
_chemical.name_structure_type	no
_chemical.name_systematic	no
_chemical.optical_rotation	no
_chemical.properties_biological	no
_chemical.properties_physical	no
_chemical.temperature_decomposition	no
_chemical.temperature_decomposition_esd	no
_chemical.temperature_decomposition_gt	no
_chemical.temperature_decomposition_lt	no
_chemical.temperature_sublimation	no
_chemical.temperature_sublimation_esd	no
_chemical.temperature_sublimation_gt	no
_chemical.temperature_sublimation_lt	no

 

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