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Structure of ice VII with Hirshfeld atom refinement

Version 1.0

Gajda, Roman, 2026, "Structure of ice VII with Hirshfeld atom refinement", https://doi.org/10.58132/GZ97CD, Dane Badawcze UW, V1

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Description

This data set contains raw and processed high-pressure X-ray diffraction data for the D2O and H2O which were used as data source in scientific paper published in IUCrJ journal under the following DOI: 10.1107/S2052252525002581

The supplementary data, in relation to the published contribution, contains specifically:

1.     Raw and processed X-ray diffraction data for single crystal of D2O measured at high pressure in a diamond anvil cell. These data were collected at the synchrotron facility – Advanced Photon source (APS) at Argonne National Laboratory (in Lemont, Illinois, USA) and processed with the Bruker's APEX software for Single Crystal X-Ray Diffraction.

2.     Raw and processed X-ray diffraction data for single crystal of H2O measured at high pressure in a diamond anvil cell. These data were collected at the synchrotron facility – Advanced Photon source (APS) at Argonne National Laboratory (in Lemont, Illinois, USA) and processed with the Bruker's APEX software for Single Crystal X-Ray Diffraction.

3.     Raw and processed X-ray diffraction data for single crystal of mix 50:50 H2O/D2O measured at high pressure in a diamond anvil cell. These data were collected at the synchrotron facility – Advanced Photon source (APS) at Argonne National Laboratory (in Lemont, Illinois, USA) and processed with the Bruker's APEX software for Single Crystal X-Ray Diffraction.

4.     Raw and processed X-ray diffraction data for single crystal of mix D2O measured at high pressure in a diamond anvil cell. These data were collected on a laboratory single-crystal diffractometer (University of Warsaw) and processed with the native CrysAlisPro software.

5.     Folder containing all CIF files deposited via Cambridge Crystallographic Data Centre

Disclaimer: In this paper collected X-ray data were solved end refined with use of the Independent Atom Model (IAM) method. To improve the results, outcome of IAM worked as a source for Hirshfeld Atom Refinement (HAR). Different approaches were used for HAR calculations, which are described in the paper. As a result from some sets of raw data there are even three slightly different solutions.

Subject
Chemistry
Keyword

X-ray diffraction, high pressure, single crystal, Hirshfeld atom refinement, quantum crystallography

Related Publication

Gajda, R., Chodkiewicz, M., Zhang, D., Nguyen, P., Prakapenka, V., & Wozniak, K. (2025). Structure of ice VII with Hirshfeld atom refinement. IUCrJ, 12(3), 288–294. https://doi.org/10.1107/S2052252525002581 https://doi.org/10.1107/S2052252525002581 doi: 10.1107/S2052252525002581

CC BY - Creative Commons Attribution 4.0 CC BY - Creative Commons Attribution 4.0

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repository_data_summary_sheet.docx
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repository_data_summary_sheet.odt
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CCDC_CIFs.zip
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CIF files
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Home_D2O.zip
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APS_D2O.zip
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Raw data
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APS_H2O.zip
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Raw data
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APS_mix.zip
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IUCr_2025.pdf
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Scientific paper
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IUCr_2025_Supporting_Imformation.pdf
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MD5: 16707bbac87b0d97cb53fb0688ae8b3e
License: CC BY - Creative Commons Attribution 4.0
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