Single crystal diffraction images for a room temperature data collection on the LEF-PG co-crystal.
Single crystal diffraction images for a room temperature data collection on the LEF-PG co-crystal.
A set of diffraction images collected on a Rigaku FRE+ diffractometer, equipped with HF Varimax confocal mirrors and an AFC12 goniometer and HG Saturn 724+ detector diffractometer. The sample is an organic co-crystal that forms part of a study of the LEF active pharmaceutical ingredient with a range of coformers. The structure with the PG coformer shows strong signs of modulation in the diffraction pattern and structure refinement. The model presented in the paper (submitted to Crystal Growth and Design) does not account for any modulation and serves the purpose of a suitable degree of characterisation precision for this article. The authors wish to make the raw data available so that those with interest and experise in handling modulated structures can perform more detailed modelling studies and/or use the data to test software or for training examples.
Aitipamula, Srinivasulu
e1ca2522-d14f-4f82-89ab-1996a021582a
Coles, Simon J
3116f58b-c30c-48cf-bdd5-397d1c1fecf8
Cadden, Joseph
86c93935-5d3e-4c0c-bd73-af51f60c9d1c
Klooster, Wim T
64dc0111-f415-4226-9189-45764c0933d9
Aitipamula, Srinivasulu
e1ca2522-d14f-4f82-89ab-1996a021582a
Coles, Simon J
3116f58b-c30c-48cf-bdd5-397d1c1fecf8
Cadden, Joseph
86c93935-5d3e-4c0c-bd73-af51f60c9d1c
Klooster, Wim T
64dc0111-f415-4226-9189-45764c0933d9
(2019)
Single crystal diffraction images for a room temperature data collection on the LEF-PG co-crystal.
Zenodo
doi:10.5281/zenodo.2585777
[Dataset]
Abstract
A set of diffraction images collected on a Rigaku FRE+ diffractometer, equipped with HF Varimax confocal mirrors and an AFC12 goniometer and HG Saturn 724+ detector diffractometer. The sample is an organic co-crystal that forms part of a study of the LEF active pharmaceutical ingredient with a range of coformers. The structure with the PG coformer shows strong signs of modulation in the diffraction pattern and structure refinement. The model presented in the paper (submitted to Crystal Growth and Design) does not account for any modulation and serves the purpose of a suitable degree of characterisation precision for this article. The authors wish to make the raw data available so that those with interest and experise in handling modulated structures can perform more detailed modelling studies and/or use the data to test software or for training examples.
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Published date: 7 March 2019
Identifiers
Local EPrints ID: 475470
URI: http://eprints.soton.ac.uk/id/eprint/475470
PURE UUID: 42a2f0a9-5527-404e-b3f4-fe73bc91a610
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Date deposited: 20 Mar 2023 17:40
Last modified: 15 Aug 2023 01:35
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Contributors
Contributor:
Srinivasulu Aitipamula
Contributor:
Joseph Cadden
Contributor:
Wim T Klooster
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