Structure refinement

Xiaodong Zou, Sven Hovmöller and Peter Oleynikov

in Electron Crystallography

Published in print August 2011 | ISBN: 9780199580200
Published online January 2012 | e-ISBN: 9780191731211 | DOI:

Series: International Union of Crystallography Texts on Crystallography

Structure refinement

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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

Chapter.  4428 words.  Illustrated.

Subjects: Crystallography

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