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Electron CrystallographyElectron Microscopy and Electron Diffraction$
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Xiaodong Zou, Sven Hovmöller, and Peter Oleynikov

Print publication date: 2011

Print ISBN-13: 9780199580200

Published to Oxford Scholarship Online: January 2012

DOI: 10.1093/acprof:oso/9780199580200.001.0001

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Structure refinement

Structure refinement

(p.213) 10 Structure refinement
Electron Crystallography

Xiaodong Zou

Sven Hovmöller

Peter Oleynikov

Oxford University Press

Structure refinement is a way to get more accurate atomic coordinates using ED intensities. A preliminary structure obtained from HRTEM or ED data can be refined with ED or X-ray powder diffraction data. R-values are used to follow how the refinement progresses towards a better structure. The importance of high-quality data and data completeness are stressed. After refinement, the atomic coordinates can reach an accuracy of 0.02 Å.

Keywords:   structure refinement, electron diffraction, R-values, data quality, data completeness, X-ray powder diffraction, accurate atomic coordinates

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