A comprehensive characterization of thiophosgene in the solid state

Tambornino, F.; Ringelband, S.; Parker, S.F.; Howard, C.M.; Fortes, D.

doi:10.1107/S2052520624007583

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

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Figure 10
Schemes for the symmetry reduction (Bärnighausen tree) of the disordered crystal structure of thiophosgene to facilitate quantum mechanical calculations. Left: Translationengleiche symmetry reduction leading to a model in the non-standard setting P112₁/m (No. 11, standard setting P12₁/m1) with Z = 2. Right: Klassengleiche symmetry reduction leading to an enlarged unit cell in P6₃/m with Z = 6. Optimized coordinates from quantum chemical calculations are added in the bottom row.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 80| Part 5| October 2024|

https://doi.org/10.1107/S2052520624007583

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