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A lot to unpack: a decade in high Z′ crystal structures

Lookup NU author(s): Dr Paul Waddell

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This work is licensed under a Creative Commons Attribution 4.0 International License (CC BY 4.0).

Abstract

© 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.

Publication metadata

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

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