Crystallographic Information Framework

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Index

Macromolecular dictionary (mmCIF) version 2.0.09

_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: text

Mandatory item: no

Alias:
_chemical_formula_sum (cif_core.dic version 2.0.1)

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.