Ab-initio Crystal Structure Determination From X-ray Powder Diffraction Data

Abstract

A wide range of crystalline solids cannot be prepared as single crystals of suitable size and/or quality for structure analysis using conventional single-crystal X-ray diffraction techniques. In such circumstances, it is essential that structural information can be obtained from powder diffraction. This article highlights some recent developments in the field of ab-initio crystal structure determination from X-ray powder diffraction data. Relevant fundamental aspects of different steps of structure determination procedure from powder data are described with particular emphasis to the challenging structure solution stage. Examples from our recent work are given to illustrate the potential of X-ray powder diffraction methodologies in determining crystal structures of several metal-organic complexes, organic compounds and pharmaceutical materials using diffraction data collected on a laboratory powder diffractometer.