Premium
Improved crystal structure solution from powder diffraction data by the use of conformational information
Author(s) -
Kabova Elena A.,
Cole Jason C.,
Korb Oliver,
Williams Adrian C.,
Shankland Kenneth
Publication year - 2017
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s1600576717012596
Subject(s) - crystal structure , diffraction , powder diffraction , crystallography , crystal (programming language) , direct methods , materials science , chemistry , computer science , physics , optics , programming language
The effect of introducing conformational information to the DASH implementation of crystal structure determination from powder diffraction data is investigated using 51 crystal structures, with the aim of allowing increasingly complex crystal structures to be solved more easily. The findings confirm that conformational information derived from the Cambridge Structural Database is indeed of value, considerably increasing the chances of obtaining a successful structure determination. Its routine use is therefore encouraged.