Premium
EXPO software for solving crystal structures by powder diffraction data: methods and application
Author(s) -
Altomare Angela,
Corriero Nicola,
Cuocci Corrado,
Falcicchio Aurelia,
Moliterni Anna,
Rizzi Rosanna
Publication year - 2015
Publication title -
crystal research and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0232-1300
DOI - 10.1002/crat.201500024
Subject(s) - reciprocal lattice , diffraction , software , crystal structure , powder diffraction , reciprocal , relation (database) , space (punctuation) , crystallography , crystal (programming language) , materials science , computer science , chemistry , physics , optics , data mining , programming language , linguistics , philosophy , operating system
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.