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International
Tables for Crystallography Volume G Definition and exchange of crystallographic data Edited by J. R. Hester and B. McMahon © International Union of Crystallography 2026 |
International Tables for Crystallography (2026). Vol. G. Early view chapter
https://doi.org/10.1107/97809553602060001011 Chapter 4.2 Core dictionary (coreCIF) |
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