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Issue 10, 2012
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Structure determination of novel ionic co-crystals from powder data: the use of rigid fragments in simulated annealing algorithms

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Abstract

A new approach is presented here for the structural solution of anhydrous and hydrated metal–organic coordination compounds of alkali and alkaline earth metals by using rigid structure fragments in combination with simulated annealing algorithms. We empirically show how this approach minimizes computation time, while allowing us to obtain the correct result. The structures of two novel ionic co-crystals have been solved from powder data with this approach.

Graphical abstract: Structure determination of novel ionic co-crystals from powder data: the use of rigid fragments in simulated annealing algorithms

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Publication details

The article was received on 12 Jan 2012, accepted on 02 Mar 2012 and first published on 05 Mar 2012


Article type: Paper
DOI: 10.1039/C2CE25057H
Citation: CrystEngComm, 2012,14, 3521-3527
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    Structure determination of novel ionic co-crystals from powder data: the use of rigid fragments in simulated annealing algorithms

    D. Braga, F. Grepioni, L. Maini, G. I. Lampronti, D. Capucci and C. Cuocci, CrystEngComm, 2012, 14, 3521
    DOI: 10.1039/C2CE25057H

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