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An experimental investigation of the truncation errors incurred in single-crystal diffractometry

An experimental investigation of the truncation errors incurred in single-crystal diffractometry Integrated intensity measurements depend on the wavelength range of integration. In conventional X- ray measurement procedures this range decreases with increasing diffraction angle, which results in a systematic intensity error for which normally no correction is applied. This paper presents an experimental investigation of this error for standard integration scans. A correction formula is derived and tested, and it is shown that failure to take account of this error has led to spuriously high temperature factors in most X-ray structure analyses. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Acta Crystallographica Section A: Crystal Physics, Diffraction, Theoretical and General Crystallography International Union of Crystallography

An experimental investigation of the truncation errors incurred in single-crystal diffractometry

An experimental investigation of the truncation errors incurred in single-crystal diffractometry


Abstract

Integrated intensity measurements depend on the wavelength range of integration. In conventional X- ray measurement procedures this range decreases with increasing diffraction angle, which results in a systematic intensity error for which normally no correction is applied. This paper presents an experimental investigation of this error for standard integration scans. A correction formula is derived and tested, and it is shown that failure to take account of this error has led to spuriously high temperature factors in most X-ray structure analyses.

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References (4)

Publisher
International Union of Crystallography
Copyright
Copyright (c) 1977 International Union of Crystallography
ISSN
0567-7394
DOI
10.1107/S0567739477001144
Publisher site
See Article on Publisher Site

Abstract

Integrated intensity measurements depend on the wavelength range of integration. In conventional X- ray measurement procedures this range decreases with increasing diffraction angle, which results in a systematic intensity error for which normally no correction is applied. This paper presents an experimental investigation of this error for standard integration scans. A correction formula is derived and tested, and it is shown that failure to take account of this error has led to spuriously high temperature factors in most X-ray structure analyses.

Journal

Acta Crystallographica Section A: Crystal Physics, Diffraction, Theoretical and General CrystallographyInternational Union of Crystallography

Published: May 1, 1977

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