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Chemical reasonableness in Rietveld analysis; organics

Published online by Cambridge University Press:  01 March 2012

James A. Kaduk
James A. Kaduk
Affiliation:
INEOS Technologies, P.O. Box 3011, MC F-9, Naperville, Illinois 60566-7011
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Abstract

We know a lot about normal values of bond distances, bond angles, torsion angles, and other molecular parameters. This knowledge can be incorporated into the structure solution process and into Rietveld refinement through the use of restraints and rigid bodies. An important measure of the quality of the refined model is the chemical reasonableness of molecular geometry. Refinement of the structures of calcium tartrate tetrahydrate and guaifenesin is used to illustrate the importance of chemical reasonableness in determining the quality of a Rietveld refinement.

Keywords

Rietveld refinementcrystal structurebond lengthsbond distancestorsion anglesrestraintsrigid bodies
Type
Crystallography Education
Information
Powder Diffraction , Volume 22 , Issue 1 , March 2007 , pp. 74 - 82
Copyright
Copyright © Cambridge University Press 2007

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