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

Content Provider	Semantic Scholar
Author	Braga, Dario Grepioni, Fabrizia Maini, Lucia Lampronti, Giulio Isacco Capucci, Davide Cuocci, Corrado
Copyright Year	2012
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.
Starting Page	3521
Ending Page	3527
Page Count	7
File Format	PDF HTM / HTML
DOI	10.1039/C2CE25057H
Volume Number	14
Alternate Webpage(s)	http://eprints.esc.cam.ac.uk/3439/1/C2CE25057H.pdf
Alternate Webpage(s)	https://doi.org/10.1039/C2CE25057H
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article

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