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CRYSTALS version 12: software for guided crystal structure analysis
Author(s) -
Betteridge Paul W.,
Carruthers J. Robert,
Cooper Richard I.,
Prout Keith,
Watkin David J.
Publication year - 2003
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/s0021889803021800
Subject(s) - crystallography , materials science , crystal (programming language) , software , crystal structure , computer science , chemistry , programming language
The determination of small-molecule structures from single-crystalX-ray data is being carried out by researchers with little or no crys-tallographic training. At the same time, completely automatic crystalstructure analysis can still only be achieved under very favourableconditions. Many of the problems that cause automatic systems to failcould be resolved with suitable chemical insight, and until this is built-in, programs continue to need human guidance. CRYSTALS version12 contains a modern crystallographic human-interface design, andnovel strategies incorporating chemical knowledge and sensiblecrystallographic guidance into crystal structure analysis software