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P1 or P1;? Or something else?

Marsh1

  • 1The Beckman Institute, California Institute of Technology, Pasadena, CA 91125, USA. rem@xray.caltech.edu

Acta Crystallographica. Section B, Structural Science
|August 6, 2000
PubMed
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Many crystal structures in the Cambridge Structural Database were mislabeled with space group P1 instead of P{\bar 1}. This error, often a simple omission, affects 279 entries and may require coordinate revision for accurate structural analysis.

Area of Science:

  • Crystallography
  • Materials Science
  • Chemical Physics

Background:

  • The Cambridge Structural Database (CSD) is a key resource for crystal structure data.
  • Accurate space group assignment is crucial for correct structural interpretation.
  • Previous database releases have contained errors in crystallographic data.

Purpose of the Study:

  • To identify and quantify errors in space group assignments within the Cambridge Structural Database.
  • To investigate the nature and origin of these space group designation errors.
  • To assess the impact of these errors on structural analysis and interpretation.

Main Methods:

  • Analysis of unit-cell dimensions and atom coordinates for entries in the CSD (October 1998 release).
  • Comparison of reported space group P1 assignments with crystallographic symmetry requirements.

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  • Evaluation of structural reliability and intermolecular distances based on corrected space group assignments.

    • Main Results:

    • 279 out of nearly 1300 entries assigned to space group P1 were found to have incorrect designations.
    • 157 entries with Z > 1 likely resulted from a misprint of the overline in P{\bar 1}.
    • 123 entries required revision due to more fundamental errors in space group assignment.
    • Chiral molecules in P1 (Z=2) sometimes exhibit pseudocenters of inversion, complicating distinction from P{\bar 1}.

    Conclusions:

    • A significant number of crystal structures in the CSD were mislabeled, impacting data reliability.
    • Distinguishing between P1 and P{\bar 1} can be challenging for structures with deviations from centrosymmetry below ~0.1 Å.
    • Revisiting and correcting space group assignments is essential for accurate crystallographic studies.