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Quaternary Structure Modeling Through Chemical Cross-Linking Mass Spectrometry: Extending TX-MS Jupyter Reports
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Absolute-structure reports.

Howard D Flack1

  • 1Chimie minérale, analytique et appliquée, University of Geneva, Geneva, Switzerland. crystal@flack.ch

Acta Crystallographica. Section C, Crystal Structure Communications
|August 3, 2013
PubMed
Summary
This summary is machine-generated.

Reporting absolute structure in noncentrosymmetric crystals is often unclear. Friedel difference intensities are frequently affected by errors, and a Flack parameter near 0.5 doesn't always indicate inversion twinning.

Keywords:
Flack parameterabsolute structurenon-centrosymmetric structure

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Area of Science:

  • Crystallography
  • Materials Science
  • Chemistry

Background:

  • Determining absolute structure in noncentrosymmetric crystals is crucial for understanding molecular arrangements.
  • Previous studies have highlighted challenges in accurately reporting absolute structure, particularly concerning Friedel opposites.

Purpose of the Study:

  • To critically evaluate the reporting of absolute structure in noncentrosymmetric crystals.
  • To investigate the reliability of Friedel difference intensities and their relationship to experimental errors.
  • To provide recommendations for optimal data treatment when absolute structure determination is not the primary goal.

Main Methods:

  • Analysis of 139 noncentrosymmetric crystal structures from Acta Crystallographica Section C (Jan 2011-Nov 2012).
  • Examination of Friedel opposite intensities using 2AD and selected-D plots.
  • Evaluation of the Friedifstat estimator for resonant scattering contribution.

Main Results:

  • Friedel difference intensities are often dominated by random uncertainty and systematic error, irrespective of expected resonant scattering.
  • A Flack parameter value near 0.5 does not definitively imply inversion twinning.
  • Friedifstat proves to be a robust estimator of resonant scattering, unaffected by space group or special position occupancy.

Conclusions:

  • There is significant confusion in the literature regarding the reporting of absolute structure for achiral noncentrosymmetric crystals.
  • Recommendations are proposed for handling noncentrosymmetric structures where absolute structure determination is not of interest.
  • Improved reporting practices are needed to enhance clarity and accuracy in crystallographic publications.