UNSPECIFIED (2001) CHOOCH: a program for deriving anomalous-scattering factors from X-ray fluorescence spectra. [Journal Item]

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Abstract

A Fortran program CHOOCH, which derives experimental values of the anomalous-scattering factors f " and f' from X-ray fluorescence spectra, is described. The program assumes knowledge of theoretical values for the imaginary term, f ", of the anomalous-scattering factor away from the absorption edge to scale the experimental fluorescence spectrum and thus derive values of f " near the absorption edge, where tabular data are inappropriate. The Kramers-Kronig relation is used to calculate the real part, f', of the anomalous-scattering factor. The program aids the decision-making process in macromolecular crystallographic experiments where optimal wavelength selection is required. Magnitudes of f' and f " at selected wavelengths can later be used as starting values for heavy-atom refinement with crystallographic phasing programs.

Item Type:	Journal Item
Subjects:	Q Science > QD Chemistry
Journal or Publication Title:	JOURNAL OF APPLIED CRYSTALLOGRAPHY
Publisher:	MUNKSGAARD INT PUBL LTD
ISSN:	0021-8898
Date:	February 2001
Volume:	34
Number:	Part 1
Number of Pages:	5
Page Range:	pp. 82-86
Publication Status:	Published
URI:	http://wrap.warwick.ac.uk/id/eprint/12506

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