Crystallographic Information Framework

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Index

Core dictionary (coreCIF) version 2.4.5

Category CHEMICAL

Name:
'_chemical_[]'

Definition:

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

Example:

Example 1 - based on data set 9597gaus of Alyea, Ferguson & Kannan [Acta Cryst. (1996), C52, 765-767]. 
 
    _chemical_name_systematic
      trans-bis(tricyclohexylphosphine)tetracarbonylmolybdenum(0)


Type: null

Category: category_overview


International Tables for Crystallography

Volume G: Definition and exchange of crystallographic data

First online edition (2006)

Edited by S. R. Hall and B. McMahon

An essential guide and reference to CIF for programmers, data managers handling crystal-structure information and practising crystallographers.