Using invariom modelling to distinguish correct and incorrect central atoms in `duplicate structures' with neighbouring 3d elements

Wandtke, C. M.; Weil, M.; Simpson, J.; Dittrich, B.

doi:10.1107/S2052520617010745

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 1
Graphical representation of the `whole-molecule' work flow. Boxes with a purple background represent the models refined against XRD data from the experiment, while the white boxes are purely computational.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 73| Part 5| October 2017| Pages 794-804

https://doi.org/10.1107/S2052520617010745

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