Penacchio Rafaela F S, Estradiote Maurício B, Remédios Cláudio M R, Calligaris Guilherme A, Torikachvili Milton S, Kycia Stefan W, Morelhão Sérgio L
Institute of Physics, University of São Paulo, São Paulo, SP, Brazil.
Faculdade de Física, Universidade Federal do Pará, Belém, PA, Brazil.
J Appl Crystallogr. 2023 Aug 16;56(Pt 5):1574-1584. doi: 10.1107/S1600576723005800. eCollection 2023 Oct 1.
is a free Python package of computer codes for exploiting X-ray dynamic multiple diffraction in single crystals. A wide range of tools are available for evaluating the usefulness of the method, planning feasible experiments, extracting phase information from experimental data and further improving model structures of known materials. Graphical tools are also useful in analytical methodologies related to the three-dimensional aspect of multiple diffraction. For general X-ray users, the tutorials provide the insight needed to understand the principles of phase measurements and other related methodologies. Key points behind structure refinement using the current approach are presented, and the main features of are illustrated for amino acid and filled skutterudite single crystals.