Crystal Structure Determination by the Combined Analysis of NMR and Powder Diffraction Data

Abstract

Powder diffraction and solid-state NMR are complementary approaches for probing the structural properties of solids, and provide complementary types of information. There are thus considerable potential benefits to be gained by employing these techniques in tandem in the structural characterization of solids. This article is focused on the combined analysis of solid-state NMR data and powder X-ray diffraction data during the process of crystal structure determination. The article covers both the wide-ranging uses of solid-state NMR in providing information to assist the process of structure determination from powder X-ray diffraction data, as well as recent advances toward ab initio crystal structure determination from solid-state NMR data (which generally relies on the combined use of information from powder X-ray diffraction data for the material of interest).