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The LaueUtil toolkit for Laue photocrystallography. I. Rapid orientation matrix determination for intermediate‐size‐unit‐cell Laue data
Author(s) -
Kalinowski Jarosław A.,
Makal Anna,
Coppens Philip
Publication year - 2011
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/s0021889811038143
Subject(s) - monochromatic color , row , reciprocal lattice , orientation (vector space) , lattice (music) , reciprocal , matrix (chemical analysis) , computer science , crystallography , optics , physics , materials science , geometry , diffraction , mathematics , chemistry , database , linguistics , philosophy , acoustics , composite material
A new method for determination of the orientation matrix of Laue X‐ray data is presented. The method is based on matching of the experimental patterns of central reciprocal lattice rows projected on a unit sphere centered on the origin of the reciprocal lattice with the corresponding pattern of a monochromatic data set on the same material. This technique is applied to the complete data set and thus eliminates problems often encountered when single frames with a limited number of peaks are to be used for orientation matrix determination. Application of the method to a series of Laue data sets on organometallic crystals is described. The corresponding program is available under a Mozilla Public License‐like open‐source license.