A method for automated determination of the crystal structures from X-ray powder diffraction data

An algorithm is proposed for determining the crystal structure of compounds. In the framework of this algorithm, X-ray powder diffraction patterns are compared using a new similarity index. Unlike the indices traditionally employed in X-ray powder diffraction analysis, the new similarity index can b...

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Bibliographic Details
Published in:Crystallography reports 2006-05, Vol.51 (3), p.419-427
Main Authors: Hofmann, D. W. M., Kuleshova, L. N.
Format: Article
Language:English
Subjects:
ALGORITHMS
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
CRYSTAL STRUCTURE
ORGANIC COMPOUNDS
PIGMENTS
X-RAY DIFFRACTION
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Summary:An algorithm is proposed for determining the crystal structure of compounds. In the framework of this algorithm, X-ray powder diffraction patterns are compared using a new similarity index. Unlike the indices traditionally employed in X-ray powder diffraction analysis, the new similarity index can be applied even in the case of overlapping peaks and large differences in unit cell parameters. The capabilities of the proposed procedure are demonstrated by solving the crystal structures of a number of organic pigments (PY111, PR181, Me-PR170)
ISSN:1063-7745
1562-689X
DOI:10.1134/S1063774506030102