很多东西需要解开:高Z晶体结构的十年

IF 2.6 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY
CrystEngComm Pub Date : 2025-01-13 DOI:10.1039/D4CE01186D
Paul G. Waddell
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引用次数: 0

摘要

在不对称单元(Z ' >;1)是晶体工程中一个迷人而重要的方面,如果被忽视的话。随着最近“第七次晶体结构预测盲测”结果的发表,这些结构所带来的挑战以及它们为晶体固体的预测和设计带来的问题被尖锐地关注起来。本文记录了过去十年来高Z结构研究的发展,并从最近的出版物中突出了最极端和最有趣的例子。从这些研究中吸取的经验教训将为未来的晶体工程和设计工作提供信息,因为在预测具有大型不对称单元的结构时所固有的计算费用已经取得了进展。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

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

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

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.

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来源期刊
CrystEngComm
CrystEngComm 化学-化学综合
CiteScore
5.50
自引率
9.70%
发文量
747
审稿时长
1.7 months
期刊介绍: Design and understanding of solid-state and crystalline materials
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