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Category chemical
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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 [(1996).
Acta Cryst. C52, 765-767].
_chemical.entry_id '9597gaus'
_chemical.name_systematic
trans-bis(tricyclohexylphosphine)tetracarbonylmolybdenum(0)
Key Category Items
Items in Category chemical
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This HTML dictionary was created using the
CIFLIB C Language Application Program Interface
at the
Resource Collaboratory for Structural Bioinformatics
Rutgers University, Department of Chemistry
New Brunswick, New Jersey
help@rcsb.rutgers.edu