International
Tables for
Crystallography
Volume H
Powder diffraction
Edited by C. J. Gilmore, J. A. Kaduk and H. Schenk

International Tables for Crystallography (2018). Vol. H, ch. 3.5, pp. 284-285

Section 3.5.3.3. Background-estimation effects

A. Le Baila*

aUniversité du Maine, Institut des Molécules et Matériaux du Mans, UMR CNRS 6283, Avenue Olivier Messiaen, 72085 Le Mans Cedex 9, France
Correspondence e-mail: lebail@univ-lemans.fr

3.5.3.3. Background-estimation effects

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Logically, a background value will never be higher than the observed intensity at the diffraction angle where it is visually estimated. In the first refinement cycles by the Pawley or Le Bail methods, it is preferable to keep the background fixed as well as the cell parameters, which assumes that the starting values have been carefully estimated or even (in the cell-parameter case) have already been refined from the peak positions that were used for indexing. This is because all refinement processes need to start from parameters close to the final values. Selecting background values leading to negative intensities after background removal could result in negative |Fhkl| values if the software does not account for this.








































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