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Refinement of obverse/reverse twins.

Regine Herbst-Irmer1, George M Sheldrick

  • 1Department of Structural Chemistry, University of Göttingen, Tammannstrasse 4, 37077 Göttingen, Germany. rherbst@shelx.uni-ac.gwdg.de

Acta Crystallographica. Section B, Structural Science
|May 31, 2002
PubMed
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This study presents two examples of obverse/reverse twins, including hexa-tert-butylcyclotrisiloxane and a complex aluminate structure. Both structures were refined using the SHELXL program, demonstrating effective crystal structure analysis methods.

Area of Science:

  • Crystallography
  • Materials Science

Background:

  • Crystal twinning, specifically obverse/reverse twinning, is a common phenomenon in crystallography.
  • Understanding and refining twinned crystal structures is crucial for accurate structural determination.

Purpose of the Study:

  • To present and analyze two distinct examples of obverse/reverse twinned crystal structures.
  • To demonstrate the application of the SHELXL program for refining these complex twinned structures.

Main Methods:

  • Crystallographic analysis of two specific compounds: 2,2,4,4,6,6-hexa-tert-butylcyclotrisiloxane and tris[lithium tetrahydrofuran (trimethylsilyl)methyltrifluoroaluminate]lithium fluoride tetrahydrofuran.
  • Structure refinement using the SHELXL program, addressing both obverse/reverse and merohedral twinning.

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Main Results:

  • Detailed structural characterization of 2,2,4,4,6,6-hexa-tert-butylcyclotrisiloxane, crystallizing in R3 macro c.
  • Analysis of the complex aluminate structure, exhibiting both obverse/reverse and merohedral twinning, crystallizing in R3.
  • Successful refinement of both twinned structures using SHELXL.

Conclusions:

  • The presented examples illustrate common types of crystal twinning encountered in structural analysis.
  • The SHELXL program is effective for refining complex twinned crystal structures, including those with multiple twinning modes.