Core dictionary (coreCIF)

Hall, Sydney R.; Allen, Frank H.; Brown, I. David; Toby, Brian H.; Hester, James R.; Vaitkus, Antanas; Rowles, Matthew R.; Bollinger, John C.; Rainer, Daniel N.; McMahon, Brian

doi:10.1107/97809553602060001011

RELATED SITES: IUCr | IUCr Journals

International
Tables for
Crystallography
Volume G
Definition and exchange of crystallographic data
Edited by J. R. Hester and B. McMahon

International Tables for Crystallography (2026). Vol. G. Early view chapter
https://doi.org/10.1107/97809553602060001011

Chapter 4.2 Core dictionary (coreCIF)

CIF_CORE_HEAD > EXPTL > CHEMICAL > CHEMICAL_FORMULA

Index

Core dictionary version 3.3.0

_chemical_formula.sum

Name:
_chemical_formula.sum

Alias:
_chemical_formula_sum

Definition:

   
    Formula in which all discrete bonded residues and ions are
    summed over the constituent elements, following the ordering given
    in general rule (5) of the CHEMICAL_FORMULA category description.
    Parentheses are not normally used.

Example:

'C18 H19 N7 O8 S'

Type: Text

Category:
chemical_formula

International Tables for Crystallography (2026). Vol. G. Chapter 4.2
https://doi.org/10.1107/97809553602060001011