Structure of ice VII with Hirshfeld atom refinement

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/S2052252525002581The 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 CentreDisclaimer: 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.