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

Description of the dataset:

• Data type: Experimental spectroscopic measurements, computer simulation and analysis
• Files are with filename extensions: DSC, DAT, m, txt
• Information on origin of the data:

• EPR spectroscopic measurements with filename extensions DSC, DTA.
• EPR spectroscopic simulation and analyses with filename extension m.
• EPR spectra are exported as txt files in ASCII format.

• X-band CW-EPR spectroscopic measurements were generated by EMX spectrometer equipped with SHQ cavity produced by Bruker.
• If the dataset includes multiple files that relate to each other:
  • Files in PARACAT_WP4_20230706_01_CW_Xband folder includes X-band CW-EPR spectroscopic measurements; original data are in DTA/DSC and txt formats.
  • Files in PARACAT_WP4_20230706_02_HYSCORE and PARACAT_WP4_20230706_03_ENDOR folders include X-band HYSCORE and ENDOR data; original data are in DTA/DSC and txt formats.
  • Files in PARACAT_WP4_20230706_ 04_MATLAB and PARACAT_WP4_20230706_ 05_Modelling  folders include matlab and computer simulations/analyses of the EPR measurements; data are in m and txt formats.
  • File PARACAT_WP4_20230706_ 06_Origin include origin plotted data

• Information on:
  • specialized abbreviations: MFU– MFU-4l:NO₂ MOF material
  • NiNO – NO adsorbed MFU-4l:NO₂ MOF
  • @10K – measured at 10 K
  • definitions of variables: Magnetic field, Temperature.
  • units of measurement: Gauss (G), K, degree (°), milliTesla (mT).