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January 1, 1983Acta Crystallographica Section A Foundations of Crystallography

An empirical method for correcting diffractometer data for absorption effects

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Authors

NWNigel P.C. WalkerUniversidad Complutense de MadridDSDavid I. StuartKagoshima University

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Implication

Methodological study demonstrates a Fourier series approach to correct X-ray absorption errors in single-crystal diffraction, highlighting improved structure factor accuracy without crystal shape...

Key Points

  • To develop an empirical method for correcting single-crystal X-ray diffractometer data for absorption effects without requiring crystal dimensions, linear absorption coefficients, or additional measurements.
  • Modeled an absorption surface for differences between observed and calculated structure factors using a Fourier series based on the polar angles of incident and diffracted beam paths.
  • Designed the correction algorithm to operate solely on unique diffraction datasets independent of diffractometer geometry, azimuthal scans, or crystal Laue symmetry.
  • Demonstrated that absorption-induced systematic errors localize in reciprocal space and can be modeled empirically using beam path geometries.
  • Achieved successful absorption corrections that improve structure factor accuracy compared with commonly used correction techniques.

Cite This Study

Walker et al. (1983) studied this question.

synapsesocial.com/papers/6a171b832fcf950e0005aa71https://doi.org/10.1107/s0108767383000252
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