Peak labelling in electron density maps from powder data: the use of crystal chemical information

Direct methods applied to powder diffraction data often provide electron density maps of which the quality is usually affected by systematic and/or random phase errors, by amplitude truncation effects in the series representation of the electron density, etc. The frequent incorrect labelling of the...

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Bibliographic Details
Published in:Journal of applied crystallography 2002-02, Vol.35 (1), p.21-27
Main Authors: Altomare, Angela, Giacovazzo, Carmelo, Ianigro, Massimo, Moliterni, Anna Grazia Giuseppina, Rizzi, Rosanna
Format: Article
Language:English
Subjects:
Condensed matter: structure, mechanical and thermal properties
direct methods
electron density maps
Exact sciences and technology
EXPO
Physics
powder diffraction
Single-crystal and powder diffraction
Structure of solids and liquids
crystallography
X-ray diffraction and scattering
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Summary:Direct methods applied to powder diffraction data often provide electron density maps of which the quality is usually affected by systematic and/or random phase errors, by amplitude truncation effects in the series representation of the electron density, etc. The frequent incorrect labelling of the peaks can strongly affect the efficiency of the procedures used for crystal structure refinement. For example, the success of alternative techniques, such as POLPO [Altomare et al. (2000). J. Appl. Cryst.33, 1305–1310], requires that all the heavy atoms be positioned and exactly labelled.
ISSN:1600-5767
0021-8898
1600-5767
DOI:10.1107/S0021889801016739