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Issue 12, 2011
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Underlying nets in three-periodic coordination polymers: topology, taxonomy and prediction from a computer-aided analysis of the Cambridge Structural Database

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Abstract

We discuss a recently developed approach to formalize the analysis of extended architectures by successive simplifications of a crystal structure perceived as a periodic net. The approach has been implemented into the program package TOPOS that allows one to simplify and classify coordination polymers of any complexity in an automated mode. Using TOPOS, we retrieved 6620 3-periodic coordination polymers from the Cambridge Structural Database and represented them in a standard way as underlying nets. The topological classification of both 975 interpenetrating and 5645 single 3-periodic underlying nets has been performed and compared. The up-to-date methods for prediction of the topology of underlying nets are discussed and the ways to develop reticular chemistry are outlined.

Graphical abstract: Underlying nets in three-periodic coordination polymers: topology, taxonomy and prediction from a computer-aided analysis of the Cambridge Structural Database

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Supplementary files

Article information


Submitted
12 Sep 2010
Accepted
16 Mar 2011
First published
13 Apr 2011

CrystEngComm, 2011,13, 3947-3958
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Underlying nets in three-periodic coordination polymers: topology, taxonomy and prediction from a computer-aided analysis of the Cambridge Structural Database

E. V. Alexandrov, V. A. Blatov, A. V. Kochetkov and D. M. Proserpio, CrystEngComm, 2011, 13, 3947
DOI: 10.1039/C0CE00636J

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