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)


Index

Core dictionary version 3.3.0

_cell.formula_units_Z_prime_details

Name:
_cell.formula_units_Z_prime_details

Definition:

   
    An account of the assigned value of Z', the number of molecules in
    the asymmetric unit, where there is difficulty in deciding the
    appropriate value for reasons of symmetry, chirality, disorder etc.
    (Flack, 2002; Steed et al., 2014).

    References: Flack, H. D. (2002).
       https://www.iucr.org/__data/iucr/lists/coredmg/msg00196.html
     Steed, J. et al. (2014). https://zprime.co.uk/limitations

Example:

;
         Z' has been assigned the value 1 as the catenane is
         considered a single complex of two interlocked molecules
         that cannot be chemically separated, in preference to a
         crystallographic interpretation that considers it as two
         interlinked independent molecules that would suggest
         setting Z' = 2.
;
Based on a discussion in https://zprime.co.uk/limitations of a structure (QINJIG) reported by Watanabe, N. et al. (1999). Chem. Lett. 28, 915-916.

Type: Text

Category:
cell








































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