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, Lars Öhrström

Research output: Contribution to journalArticleResearchpeer-review

Abstract

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.

Original languageEnglish
Pages (from-to)3411-3418
Number of pages8
JournalCrystal Growth and Design
Volume18
Issue number6
DOIs
Publication statusPublished - 6 Jun 2018

Cite this

Bonneau, Charlotte ; O'Keeffe, Michael ; Proserpio, Davide M. ; Blatov, Vladislav A. ; Batten, Stuart R. ; Bourne, Susan A. ; Lah, Myoung Soo ; Eon, Jean Guillaume ; Hyde, Stephen T. ; Wiggin, Seth B. ; Öhrström, Lars. / Deconstruction of crystalline networks into underlying nets : relevance for terminology guidelines and crystallographic databases. In: Crystal Growth and Design. 2018 ; Vol. 18, No. 6. pp. 3411-3418.
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abstract = "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.",
author = "Charlotte Bonneau and Michael O'Keeffe and Proserpio, {Davide M.} and Blatov, {Vladislav A.} and Batten, {Stuart R.} and Bourne, {Susan A.} and Lah, {Myoung Soo} and Eon, {Jean Guillaume} and Hyde, {Stephen T.} and Wiggin, {Seth B.} and Lars {\"O}hrstr{\"o}m",
year = "2018",
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Bonneau, C, O'Keeffe, M, Proserpio, DM, Blatov, VA, Batten, SR, Bourne, SA, Lah, MS, Eon, JG, Hyde, ST, Wiggin, SB & Öhrström, L 2018, 'Deconstruction of crystalline networks into underlying nets: relevance for terminology guidelines and crystallographic databases' Crystal Growth and Design, vol. 18, no. 6, pp. 3411-3418. https://doi.org/10.1021/acs.cgd.8b00126

Deconstruction of crystalline networks into underlying nets : relevance for terminology guidelines and crystallographic databases. / Bonneau, Charlotte; O'Keeffe, Michael; Proserpio, Davide M.; Blatov, Vladislav A.; Batten, Stuart R.; Bourne, Susan A.; Lah, Myoung Soo; Eon, Jean Guillaume; Hyde, Stephen T.; Wiggin, Seth B.; Öhrström, Lars.

In: Crystal Growth and Design, Vol. 18, No. 6, 06.06.2018, p. 3411-3418.

Research output: Contribution to journalArticleResearchpeer-review

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