Deconstruction of Crystalline Networks into Underlying Nets: Relevance for Terminology Guidelines and Crystallographic Databases,Crystal Growth & Design

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Deconstruction of Crystalline Networks into Underlying Nets: Relevance for Terminology Guidelines and Crystallographic Databases
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2018-05-07 00:00:00 , DOI: 10.1021/acs.cgd.8b00126
Charlotte Bonneau ₁ , Michael O’Keeffe ₂ , Davide M. Proserpio _{3,

4} , Vladislav A. Blatov ₄ , Stuart R. Batten ₅ , Susan A. Bourne ₆ , Myoung Soo Lah ₇ , Jean-Guillaume Eon ₈ , Stephen T. Hyde ₉ , Seth B. Wiggin ₁₀ , Lars Öhrström ₁₁

Affiliation

Glencroft, Guildford, Surrey, England
School of Molecular Sciences, Arizona State University, Tempe, Arizona 85287, United States
Dipartimento di Chimica, Università degli Studi di Milano, Milano 20133, Italy
Samara Center for Theoretical Materials Science (SCTMS), Samara University, Samara 443011, Russia
School of Chemistry, Monash University, Clayton, Victoria 3800, Australia
Centre for Supramolecular Chemistry Research, Department of Chemistry, University of Cape Town, Rondebosch 7701, Cape Town, South Africa
Department of Chemistry, UNIST, Ulsan 44919, Korea
Instituto de Química, Universidade Federal do Rio de Janeiro, Rio de Janeiro 21941-909, Brazil
Department of Applied Mathematics, Research School of Physics and Engineering, Australian National University, Canberra, Australian Capital Territory 2601, Australia
The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, United Kingdom
Department of Chemistry and Chemical Engineering, Chalmers University of Technology, 412 96, Gothenburg, Sweden

This communication briefly reviews why network topology is an important tool (for understanding, comparing, communicating, designing, and solving crystal structures from powder diffraction data) and then discusses the terms of an IUPAC project dealing with various aspects of network topology. One is the ambiguity in node assignment, and this question is addressed in more detail. First, we define the most important approaches: the “all node” deconstruction considering all branch points of the linkers, the “single node” deconstruction considering only components mixed, and the ToposPro “standard representation” also considering linkers as one node but, if present, takes each metal atom as a separate node. These methods are applied to a number of metal–organic framework structures (MOFs, although this is just one example of materials this method is applicable on), and it is concluded that the “all node” method potentially yields more information on the structure in question but cannot be recommended as the only way of reporting the network topology. In addition, several terms needing definitions are discussed.

中文翻译：

将晶体网络解构为底层网络：术语指南和晶体学数据库的相关性

本交流简要回顾了为什么网络拓扑是重要的工具（用于理解，比较，交流，设计和解决粉末衍射数据中的晶体结构），然后讨论了IUPAC项目中涉及网络拓扑各个方面的术语。一个是节点分配上的歧义，这个问题将得到更详细的解决。首先，我们定义最重要的方法：考虑链接器所有分支点的“所有节点”解构，仅考虑混合组分的“单节点”解构，以及将链接器视为一个节点的ToposPro“标准表示”，但是，如果现在，将每个金属原子作为一个单独的节点。这些方法适用于许多金属有机框架结构（MOF，尽管这只是该方法适用的材料的一个示例），但得出的结论是，“全节点”方法可能会产生有关所讨论结构的更多信息，但不能建议将其作为报告网络拓扑的唯一方法。此外，还讨论了一些需要定义的术语。

更新日期：2018-05-07

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