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

Braga, Dario and Grepioni, Fabrizia and Maini, Lucia and Lampronti, Giulio I. and Capucci, Davide and Cuocci, Corrado (2012) Structure determination of novel ionic co-crystals from powder data: the use of rigid fragments in simulated annealing algorithms. CrystEngComm, 14 (10). pp. 3521-3527. ISSN 1466-8033 DOI 10.1039/C2CE25057H

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Official URL: http://pubs.rsc.org/en/content/articlehtml/2012/ce...

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.

Item Type: Article
Uncontrolled Keywords: NILAREP
Subjects: 03 - Mineral Sciences
99 - Other
Divisions: 03 - Mineral Sciences
Journal or Publication Title: CrystEngComm
Volume: 14
Page Range: pp. 3521-3527
Identification Number: 10.1039/C2CE25057H
Depositing User: Giulio Isacco Lampronti
Date Deposited: 14 Aug 2015 17:14
Last Modified: 14 Aug 2015 17:14
URI: http://eprints.esc.cam.ac.uk/id/eprint/3439

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