Issue 10, 2012
From the journal:

CrystEngComm

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

Dario Braga,a   Fabrizia Grepioni,a   Lucia Maini,a   Giulio I. Lampronti,*a   Davide Capuccia  and  Corrado Cuoccib  

* Corresponding authors

a Dipartimento di Chimica “G. Ciamician”, Università di Bologna, via Selmi 2, 40126 Bologna, Italy
E-mail: gil21@cam.ac.uk
Fax: +39 051 2099456

b IC, Sede di Bari, via G. Amendola 122/o, 70126 Bari, Italy
E-mail: corrado.cuocci@ic.cnr.it

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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Article information

DOI
https://doi.org/10.1039/C2CE25057H
Article type
Paper
Submitted
12 Jan 2012
Accepted
02 Mar 2012
First published
05 Mar 2012

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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