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

• DOI: 10.1021/acs.cgd.8b00126
• Publication Date: 2018-05-07T19:18:23Z
• Authors: 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; Lars Öhrström
• Keywords: Deconstruction (building); Relevance; Representation; Chemical nomenclature

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