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Deconstruction of Crystalline Networks into Underlying Nets: Relevance for Terminology Guidelines and Crystallographic Databases
Journal article   Peer reviewed

Deconstruction of Crystalline Networks into Underlying Nets: Relevance for Terminology Guidelines and Crystallographic Databases

Charlotte Bonneau, Michael O'Keeffe, Davide M. Proserpio, Vladislav A. Blatov, Stuart R. Batten, Susan A. Bourne, Myoung Soo Lah, Jean-Guillaume Eon, Stephen T. Hyde, Seth B. Wiggin, …
Crystal growth & design, Vol.18(6), pp.3411-3418
06/06/2018

Abstract

Chemistry Chemistry, Multidisciplinary Crystallography Materials Science Materials Science, Multidisciplinary Physical Sciences Science & Technology Technology
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.

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