Structure Solution from Powder X-Ray Diffraction Data by Genetic Algorithm Techniques, Applied to Organic Materials Generated as Polycrystalline Products from Solid State Processes

Abstract

Many crystalline solids cannot be prepared as single crystals of sufficient size and quality to allow structure determination to be carried out using single crystal X-ray diffraction, and in such cases it is necessary to tackle structure determination using powder X-ray diffraction. This article provides an overview of the direct-space genetic algorithm (GA) technique for solving crystal structures directly from powder X-ray diffraction data, and illustrative examples are presented of the application of this technique in the structure determination of organic materials that can be obtained only by solid state processes that inherently generate polycrystalline products.