EXPO software for solving crystal structures by powder diffraction data: methods and application

Innovative methodologies, introduced in the software EXPO and working both in the reciprocal and in the direct space, can be successfully adopted for solving crystal structure by X‐ray powder diffraction data. The principles underlying these methodologies are summarized. Three representative examples of crystal structure solution of the peptides Z‐(Aib) 2 ‐OH, Z‐(Aib) 3 ‐O‐ t ‐Bu and Z‐(Aib) 4 ‐OH are discussed in relation to their different degree of structure complexity. image