Deconstruction of Crystalline Networks into Underlying Nets: Relevance for Terminology Guidelines and Crystallographic Databases
Journal article, 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.
Author
Charlotte Bonneau
Glencroft
M. O'Keeffe
Arizona State University
Davide M. Proserpio
Samara University
University of Milan
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
Federal University of Rio de Janeiro
Stephen T. Hyde
Australian National University
Seth B. Wiggin
Cambridge Crystallographic Data Centre
Lars Öhrström
Chalmers, Chemistry and Chemical Engineering, Chemistry and Biochemistry
Crystal Growth & Design
1528-7483 (ISSN) 1528-7505 (eISSN)
Vol. 18 6 3411-3418Subject Categories
Computer Engineering
Other Computer and Information Science
Computer Science
DOI
10.1021/acs.cgd.8b00126