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

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Braga, Dario ; Grepioni, Fabrizia ; Maini, Lucia ; Lampronti, Giulio I. ; Capucci, Davide ; Cuocci, Corrado
  • Publisher: Royal Society of Chemistry
  • Related identifiers: doi: 10.1039/C2CE25057H
  • Subject: sub-99 | sub-03
    arxiv: Condensed Matter::Strongly Correlated Electrons

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.
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