N-Iodosaccharin–pyridine co-crystal system under pressure: experimental evidence of reversible twinning

Vijayakumar-Syamala, V.; Aubert, E.; Deutsch, M.; Wenger, E.; Dhaka, A.; Fourmigué, M.; Nespolo, M.; Espinosa, E.

doi:10.1107/S2052520622002542

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

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Figure 2
(a) The structural model determined under ambient conditions (outside the MDAC). (b) The structural model determined with data collected with the crystal inside the MDAC at 0.5 (1) GPa and at room temperature, in which only the I and S atoms (indicated with red arrows) have been refined with anisotropic displacement parameters (ADPs). (c) Anisotropic refinement of other non-hydrogen atoms for the structural model determined with the crystal inside the MDAC, with red arrows showing unrealistic (deformed ellipsoids) and physically meaningless (cube representation in the convention of Mercury software) ADPs of atoms. (d) The structural model determined after transferring the ADPs from the model under ambient conditions, with proper scaling. The maximum resolution limit and agreement factors (R₁ and wR₂) corresponding to each model are shown at the top of the respective figures.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 78| Part 3| June 2022| Pages 436-449

https://doi.org/10.1107/S2052520622002542

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