Crystallographic Information Framework

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Index

Core dictionary (coreCIF) version 2.4.5

_chemical_formula_sum

Name:
'_chemical_formula_sum'

Definition:

   See the _chemical_formula_[] category description for the rules 
   for writing chemical formulae in which all discrete bonded 
   residues and ions are summed over the constituent elements, 
   following the ordering given in general rule (5) in the 
   _chemical_formula_[] category description. Parentheses are not 
   normally used.

Example:

'C18 H19 N7 O8 S'

Type: char

Category: chemical_formula


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.