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Lookup NU author(s): Dr Paul Waddell
This work is licensed under a Creative Commons Attribution 4.0 International License (CC BY 4.0).
© 2026 The Author. Published by American Chemical Society. To further highlight the link between approximate symmetry and homomolecular structures that crystallize with large numbers of molecules in the asymmetric unit (Z′ ≥ 12), the most recent structures of this type have been analyzed, and the approximate symmetry identified. In most cases, when approximate symmetry is considered, a smaller approximate unit cell can be described, where the effective Z′ is lower than that of the original unit cell. For one example, defining an approximate cell was not appropriate, and the approximate symmetry in the structure was hence described using approximate layer and rod groups. Generally, it appears that though the molecules in the asymmetric units of these structures may not be related by crystallographic symmetry, symmetrical relationships appear to be retained as much as possible in cases where the packing is awkward and precise symmetry is not possible. Revealing the link between extreme-Z′ structures and theoretical structures with lower Z′ is of potential use to the field of crystal structure prediction with regard to the prediction of structures where Z′ > 1.
Author(s): Waddell PG
Publication type: Article
Publication status: Published
Journal: Crystal Growth and Design
Year: 2026
Volume: 26
Issue: 15
Pages: 6185-6194
Print publication date: 05/08/2026
Online publication date: 16/07/2026
Acceptance date: 02/07/2026
Date deposited: 17/08/2026
ISSN (print): 1528-7483
ISSN (electronic): 1528-7505
Publisher: American Chemical Society
URL: https://doi.org/10.1021/acs.cgd.6c00784
DOI: 10.1021/acs.cgd.6c00784
Data Access Statement: No primary research results, software, or code have been included, and no new data were generated or analyzed as part of these analyses. The data corresponding to the structures discussed in this article are available free of charge by searching the appropriate CSD refcode at www.ccdc.cam.ac.uk/data_request/cif, by emailing data_request@ccdc.cam.ac.uk or by contacting The Cambridge Crystallographic Data Center, 12 Union Road, Cambridge, CB2 1EZ, UK; fax: + 44 1223 336033.
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