Advantages of a Redefinition of Variable‐Space in Direct‐Space Structure Solution from Powder X‐Ray Diffraction Data

Abstract

A successful new strategy to determine the crystal structure from powder diffraction data is based on the genetic algorithm technique for global optimization. Individual molecules are defined as a small number of independent fragments rather than complete molecules (see figure); this increases the success rate, particularly in the challenging case of structure solution of conformationally flexible molecules.