Chiolite, a case study for combining NMR crystallography, diffraction and structural simulation

Chiolite has been selected as a test case for developing a general approach to solve inorganic structures from powders by combining NMR, modeling, and X-ray diffraction. The different steps of the strategy are successfully performed, building the candidate integrant units using NMR, simulating candidate crystal structures using the computational AASBU method, and checking the consistency of the candidate structures against the diffraction data analyzed with FOX computer program. (C) 2004 Elsevier SAS. All rights reserved.