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An NMR‐Driven Crystallography Strategy to Overcome the Computability Limit of Powder Structure Determination: A Layered Aluminophosphate Case
Author(s) -
Bouchevreau Boris,
Martineau Charlotte,
MellotDraznieks Caroline,
Tuel Alain,
Suchomel Matthew R.,
Trébosc Julien,
Lafon Olivier,
Amoureux JeanPaul,
Taulelle Francis
Publication year - 2013
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201203767
Subject(s) - diffraction , limit (mathematics) , synchrotron , crystallography , powder diffraction , materials science , reduction (mathematics) , computability , crystal structure , quality (philosophy) , resolution (logic) , computer science , chemistry , physics , mathematics , algorithm , optics , geometry , mathematical analysis , quantum mechanics , artificial intelligence
Just in time : An NMR‐driven structure resolution that allows structure determination from the powder diffraction data of a highly complex layered aluminophosphate, and was otherwise not possible despite the high quality of the synchrotron diffraction data, is proposed. This study shows that the strategy is general and allows reduction of the number of free parameters to search for a structure and converge under the limit of the combinatorial explosion of computing time (see figure).