Determination from Powder Diffraction Data

Many solids can be prepared only as microcrystalline powders and are not suitable for structural characteriza-tion by single crystal diffraction methods. In such cases, it is necessary to carry out structure determination using powder diffraction data. Here we highlight recent developments in the opportunities for solving mo-lecular crystal structures directly from powder diffraction data, focusing on the direct-space strategy in which a hypersurface based on the powder profile R-factor Rwp is searched using Monte Carlo or Genetic Algorithm methods. Recent fundamental developments are described, and illustrative examples are given to highlight the application of this strategy to determine the structures of molecular materials