Wydział Chemii

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/S2052252522006662

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

1.     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 on a laboratory single-crystal diffractometer (University of Warsaw) and processed with the native CrysAlisPro software.

2.     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 on a laboratory single-crystal diffractometer (University of Warsaw) and processed with the native CrysAlisPro software.

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 on a laboratory single-crystal diffractometer (University of Warsaw) and processed with the native CrysAlisPro software.

4.     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). Raw data were transferred to and processed with the CrysAlisPro software via Esperanto module. Processed data was divided into several subfolders (due to specific data collection strategy). In subfolder merge_attp1 data are merged and concatenated.

5.     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 at the synchrotron facility – Deutsches Elektronen-Synchrotron (DESY) in Hamburg (Germany). Raw data was transferred to and processed with the CrysAlisPro software. Raw data from synchrotron are placed in folder d2o_p2. Data transformed to CrysAlisPro format are placed in subfolder Esperanto.

6.     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). Although the publications includes both IAM and HAR results, both of them are derived from one presented data source.