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

Journal Article · Mon May 15 00:00:00 EDT 2006 · Crystallography Reports

DOI:https://doi.org/10.1134/S1063774506030102· OSTI ID:21091481

Hofmann, D W. M., ^[1]

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1. University of Frankfurt am Main (Germany)

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)

• OSTI ID: 21091481
• Journal Information: Crystallography Reports, Vol. 51, Issue 3; Other Information: DOI: 10.1134/S1063774506030102; Copyright (c) 2006 Nauka/Interperiodica; Article Copyright (c) 2006 Pleiades Publishing, Inc; Country of input: International Atomic Energy Agency (IAEA); ISSN 1063-7745
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALGORITHMS
CRYSTAL STRUCTURE
ORGANIC COMPOUNDS
PIGMENTS
X-RAY DIFFRACTION