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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).
© 2025 The Royal Society of Chemistry.Crystal structures that form with more than one molecule in the asymmetric unit (Z′ > 1) are a fascinating and important, if overlooked, aspect of crystal engineering. With the recent publication of the results of the ‘seventh blind test of crystal structure prediction’ the challenges that these structures present and the questions they provoke for the prediction and design of crystalline solids are brought sharply into focus. This article documents developments in the study of high Z′ structures over the last ten years and shines a spotlight on the most extreme and intriguing examples from recent publications. The lessons learned from these studies will inform future crystal engineering and design efforts as strides are made to work around the computational expense inherent in the prediction of structures with large asymmetric units.
Author(s): Waddell PG
Publication type: Review
Publication status: Published
Journal: CrystEngComm
Year: 2025
Volume: 27
Issue: 5
Pages: 578-589
Online publication date: 13/01/2025
Acceptance date: 10/01/2025
ISSN (electronic): 1466-8033
Publisher: Royal Society of Chemistry
URL: https://doi.org/10.1039/D4CE01186D
DOI: 10.1039/d4ce01186d
Data Access Statement: No primary research results, software or code have been included and no new data were generated or analysed as part of this review
