Issue 45, 2017

Architecture of packing in molecular crystals

Abstract

Several classification criteria based on the molecular coordination shell have been suggested to bring together crystal structures with similar packing architecture. A chart of the shell interactions sorted by energy shows a feature where there is an abrupt step in the curve, at the position Nstep. Comparison of structures with the same Nstep reveals architectural similarity. A second criterion involving the number of strong energy planes, Npl, within a chosen maximum deviation, also reveals similarity in structures. A third useful criterion for comparison is the projection pattern, Npatt, formed by projecting the coordination shell into 2D. The projection pattern, Npatt, is characterised by a symmetry code, Pcode, giving insight into common architectural patterns shared by many structures. A survey of the CSD shows a surprising number of structures having identical patterns. While these criteria do not guarantee close geometric 3D similarity of the coordination shell molecular centres, they do reveal similar symmetry and geometry of packing.

Graphical abstract: Architecture of packing in molecular crystals

Article information

Article type
Paper
Submitted
25 Sep 2017
Accepted
18 Oct 2017
First published
18 Oct 2017

CrystEngComm, 2017,19, 6869-6882

Architecture of packing in molecular crystals

W. D. S. Motherwell, CrystEngComm, 2017, 19, 6869 DOI: 10.1039/C7CE01701D

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