Deconstruction of Crystalline Networks into Underlying Nets: Relevance for Terminology Guidelines and Crystallographic Databases
Artikel i vetenskaplig tidskrift, 2018

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.

Författare

Charlotte Bonneau

Glencroft

M. O'Keeffe

Arizona State University

Davide M. Proserpio

Samara University

Universita degli Studi di Milano

Vladislav A. Blatov

Samara University

S. R. Batten

Monash University

S. A. Bourne

University of Cape Town

Myoung Soo Lah

Ulsan National Institute of Science and Technology (UNIST)

Jean Guillaume Eon

Universidade Federal do Rio de Janeiro (UFRJ)

Stephen T. Hyde

Australian National University

Seth B. Wiggin

Cambridge Crystallographic Data Centre

Lars Öhrström

Chalmers, Kemi och kemiteknik, Kemi och biokemi

Crystal Growth & Design

1528-7483 (ISSN) 1528-7505 (eISSN)

Vol. 18 6 3411-3418

Ämneskategorier

Datorteknik

Annan data- och informationsvetenskap

Datavetenskap (datalogi)

DOI

10.1021/acs.cgd.8b00126

Mer information

Senast uppdaterat

2018-06-20