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Using invariom modelling to distinguish correct and incorrect central atoms in `duplicate structures' with

Claudia M Wandtke1, Matthias Weil2, Jim Simpson3

  • 1Institut für Anorganische Chemie der Universität Göttingen, Tammannstrasse 4, Göttingen D-37077, Germany.

Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
|October 6, 2017
PubMed
Summary

The invariom method with aspherical scattering factors can identify correct coordination compound structures from diffraction data alone. This approach distinguishes between metal ions in duplicate structures when other data are missing.

Keywords:
duplicate structuresinvariom modellingmetal atom identification

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