Chemical reasonableness in Rietveld analysis: Inorganics (original) (raw)

Powder Diffraction - POWDER DIFFR, 2007

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.

Alex Kaduk hasn't uploaded this paper.

Let Alex know you want this paper to be uploaded.

Ask for this paper to be uploaded.