Crystallographic structure refinement with quadrupolar nuclei: a combined solid-state NMR and GIPAW DFT example using MgBr2Electronic supplementary information (ESI) available: Detailed experimental and computational information, pXRD data and SSNMR spectra acquired at 11.75 T. See DOI: 10.1039/b911448n

Solid-state NMR spectroscopy and GIPAW DFT calculations reveal the pronounced sensitivity of 79/81Br and 25Mg quadrupolar coupling constants to subtle aspects of solid state structure which were not previously detected by pXRD methods. [ABSTRACT FROM AUTHOR]