Unveiling the atomistic and electronic structure of NiII–NO adduct in a MOF-based catalyst by EPR spectroscopy and quantum chemical modelling

<strong>Description of the dataset: </strong> <strong>Data type</strong>: Experimental spectroscopic measurements, computer simulation and analysis Files are with filename extensions: <strong>DSC</strong>, <strong>DAT</strong>, <strong>m</strong>, <strong>txt</strong> Information on <strong>origin of the data</strong>: EPR spectroscopic measurements with filename extensions <strong>DSC</strong>, <strong>DTA.</strong> EPR spectroscopic simulation and analyses with filename extension <strong>m</strong>. EPR spectra are exported as <strong>txt</strong> files in ASCII format. X-band CW-EPR spectroscopic measurements were generated by EMX spectrometer equipped with SHQ cavity produced by Bruker. <strong>If the dataset includes multiple files that relate to each other:</strong> Files in <strong>PARACAT_WP4_20230706_01_CW_Xband </strong>folder includes X-band CW-EPR spectroscopic measurements; original data are in DTA/DSC and txt formats. Files in <strong>PARACAT_WP4_20230706_02_HYSCORE </strong>and <strong>PARACAT_WP4_20230706_03_ENDOR </strong>folders include X-band HYSCORE and ENDOR data; original data are in DTA/DSC and txt formats. Files in <strong>PARACAT_WP4_20230706_ 04_MATLAB</strong> and<strong> PARACAT_WP4_20230706_ 05_Modelling</strong> folders include matlab and computer simulations/analyses of the EPR measurements; data are in m and txt formats. File <strong>PARACAT_WP4_20230706_ 06_Origin</strong> include origin plotted data <strong>Information on</strong>: specialized abbreviations: <strong>MFU– </strong>MFU-4l:NO₂ MOF material NiNO – NO adsorbed MFU-4l:NO₂ MOF @10K – measured at 10 K definitions of variables: <strong>Magnetic field, Temperature.</strong> units of measurement: <strong>Gauss (G), K, degree (°), milliTesla (mT)</strong>.