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Abinitio structure determination using dispersive differences from multiple-wavelength synchrotron-radiation powder

John R Helliwell1, Madeleine Helliwell, Richard H Jones

  • 1Department of Chemistry, The University of Manchester, Manchester M13 9PL, England, UK. john.helliwell@manchester.ac.uk

Acta Crystallographica. Section A, Foundations of Crystallography
|October 26, 2005
PubMed
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This study demonstrates ab initio structure solution from powder diffraction data using f' difference techniques. The method successfully determined the anomalous scatterer position and solved the nickel sulfate hexahydrate structure.

Area of Science:

  • Crystallography
  • Materials Science
  • Chemistry

Background:

  • Ab initio structure solution from powder diffraction data is challenging.
  • Anomalous dispersion (AD) techniques offer potential for phase determination.

Purpose of the Study:

  • To assess a method for ab initio structure solution using f' difference techniques with powder diffraction data.
  • To demonstrate the capability of determining anomalous scatterer positions and solving crystal structures.

Main Methods:

  • Theoretical foundation for f' difference techniques was established.
  • Synchrotron-radiation powder diffraction data were collected at multiple wavelengths around the Ni K edge.
  • Patterson maps were analyzed using dispersive amplitude differences to identify optimal wavelength pairs.

Related Experiment Videos

  • Difference Fourier cycling was employed for structure development.

    • Main Results:

    • The position of the anomalous scatterer (Ni) in nickel sulfate hexahydrate was successfully determined.
    • The crystal structure of nickel sulfate hexahydrate was fully solved using the developed method.
    • The effectiveness of f' difference techniques in ab initio structure solution was validated.

    Conclusions:

    • The f' difference technique is a viable approach for ab initio structure solution from powder diffraction data.
    • This method has potential applications for solving complex structures, including proteins, using powder dispersive difference data.