The TOPOS program package was used to generate all subnets of 3- to 12- coordinated binodal nets taken from the Reticular Chemistry Structure Resource database. 38 304 binodal nets with novel topologies were revealed and stored in the TTD collection. A new invariant, the adjacency matrix of the shell graph of a node, is proposed to distinguish the node local topology. With this invariant, the first six examples of binodal-quasi-uninodal nets were discovered. 4604 organic and metal-organic frameworks were analyzed to find examples of the topologies generated. It was shown that many edge-transitive nets as well as unknown topologies occur in crystal structure

Topological relations between three-periodic nets. II. Binodal nets / V.A. Blatov, D.M. Proserpio. - In: ACTA CRYSTALLOGRAPHICA. SECTION A, FOUNDATIONS OF CRYSTALLOGRAPHY. - ISSN 0108-7673. - 65:3(2009), pp. 202-212. [10.1107/S0108767309006096]

Topological relations between three-periodic nets. II. Binodal nets

D.M. Proserpio
Ultimo
2009

Abstract

The TOPOS program package was used to generate all subnets of 3- to 12- coordinated binodal nets taken from the Reticular Chemistry Structure Resource database. 38 304 binodal nets with novel topologies were revealed and stored in the TTD collection. A new invariant, the adjacency matrix of the shell graph of a node, is proposed to distinguish the node local topology. With this invariant, the first six examples of binodal-quasi-uninodal nets were discovered. 4604 organic and metal-organic frameworks were analyzed to find examples of the topologies generated. It was shown that many edge-transitive nets as well as unknown topologies occur in crystal structure
Settore CHIM/03 - Chimica Generale e Inorganica
2009
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/177268
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