Data for “Insights on carbon dioxide adsorption in flexible 1-D coordination polymer NiDBM-Bpy from in situ X-ray scattering and density functional theory”

These data are associated with the paper “Insights on carbon dioxide adsorption in flexible 1-D coordination polymer NiDBM-Bpy from in situ X-ray scattering and density functional theory” by the same authors [1]. The datasets comprise in part combined experimental ultra-small-angle X-ray scattering (USAXS), small-angle X-ray scattering (SAXS) and wide-angle X-ray scattering (WAXS) data for NiDBM-Bpy measured under in situ gas pressure conditions. The experimental measurements were made at the USAXS facility [2] of the Advanced Photon Source (APS), Argonne national Laboratory, Argonne, IL, and provide both microstructure characterization (USAXS, SAXS) and X-ray diffraction (XRD) characterization (SAXS, WAXS). Data were obtained at ambient temperature under single or dual gas flow conditions (CO2/N2, CH4/CO2, H2/CO2) at pressures up to 35 bar, and under “static” CO2 pressures up to 78 bar at temperatures ranging from ambient to 90 °C. The data were reduced using the USAXS facility data reduction software suite [3]: corrected for background scattering, absolute intensity calibrated, sector averaged as appropriate, and provided as intensity, I(q) versus q. Key datasets, used for microstructure modeling based on USAXS, SAXS data, were desmeared to remove USAXS slit-smearing effects using an available algorithm [4]. The desmeared data, together with the corresponding microstructure model fit data, are given in a separate file. In the paper, the experimental results are compared with the results of density functional theory (DFT) calculations on NiDBM-Bpy with and without guest molecules. The DFT data include structural information on all computational structures reported in the paper in both VASP POTCAR as well as CIF (Crystallographic Information File) formats. Sufficient input information is given to allow the DFT calculations to be reproduced.
[1] Published paper by same authors.
[2] https://doi.org/10.1107/S160057671800643X
[3] https://doi.org/10.1107/S0021889809002222
[4] https://doi.org/10.1107/S0365110X67002440