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Constraints and restraints in crystal structure analysis
Author(s) -
Immirzi Attilio
Publication year - 2009
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/s0021889808044142
Subject(s) - diffraction , crystallography , crystal structure , computer science , materials science , physics , chemistry , optics
The widely used restraint‐based approach to structural analysis using diffraction data is critiqued. The convenience of using rigid constraints, through the use of internal coordinates, is discussed.