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Related Concept Videos

X-ray Crystallography02:18

X-ray Crystallography

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The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
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NMR Spectrometers: Resolution and Error Correction01:14

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When magnetic nuclei in a sample achieve resonance and undergo relaxation, the signal detected in NMR is an approximately exponential free induction decay. Fourier transform of an exponential decay yields a Lorentzian peak in the frequency domain. Lorentzian peaks in an NMR spectrum are defined by their amplitude, full width at half maximum, and position, where the peak width is governed by the spin-spin relaxation time alone. In real experiments, however, the applied magnetic field is rendered...
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Refinement of anomalous dispersion correction parameters in single-crystal structure determinations.

Florian Meurer1, Oleg V Dolomanov2, Christoph Hennig3,4

  • 1Faculty for Chemistry and Pharmacy, University of Regensburg, Universitätsstrasse 31, Regensburg 93053, Germany.

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|September 8, 2022
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Summary

Accurate X-ray diffraction crystal structure refinement requires precise anomalous dispersion corrections. This study introduces a new method to refine these corrections using synchrotron diffraction and spectroscopy, improving crystallographic models.

Keywords:
anomalous dispersioncorrection of the crystallographic modeldiffraction spectroscopyresonant scatteringsynchrotron

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Area of Science:

  • Crystallography
  • Materials Science
  • Spectroscopy

Background:

  • Anomalous dispersion corrections in X-ray diffraction are crucial for accurate crystal structure determination.
  • Tabulated dispersion values are approximations, neglecting specific electronic and spatial environments.
  • Discrepancies arise when X-ray excitation energy is near an element's absorption edge.

Purpose of the Study:

  • To develop and implement a method for refining anomalous dispersion terms directly from experimental data.
  • To improve the accuracy of crystal structure refinements, especially near absorption edges.
  • To validate the refined parameters against independent X-ray absorption spectroscopy measurements.

Main Methods:

  • Synchrotron multi-wavelength single-crystal X-ray diffraction on molybdenum hexacarbonyl (Mo(CO)6).
  • X-ray absorption spectroscopy (XAS) experiments around the molybdenum K edge.
  • Full-matrix least-squares refinement incorporating dispersive (f') and absorptive (f'') terms as independent parameters.
  • Implementation of the refinement procedure in the OLEX2 software suite.

Main Results:

  • The dispersive and absorptive terms of anomalous dispersion were successfully refined as independent parameters.
  • Refined parameters showed good agreement with independently measured X-ray absorption spectra.
  • Crystallographic models derived using the refined parameters demonstrated significant improvement over those using tabulated values.

Conclusions:

  • Direct refinement of anomalous dispersion terms from diffraction data provides more accurate corrections.
  • The new method in OLEX2 enhances the reliability of crystal structure determination.
  • This approach is particularly beneficial for compounds with elements near their absorption edges.