Spin density studies of tetrahedral Cu(II) ions doped into porous zeolitic imidazolate frameworks

Description of the dataset: Data type: Experimental spectroscopic measurements Files are with filename extensions: spc, par, dsc, dta, out, and oof Information on origin of the data: The X-band continuous wave (CW) EPR spectroscopic measurements were generated by EMX spectrometer equipped with ER 4119 HS Resonator. The raw data extensions: spc and par. The Q-band pulsed EPR experiments (Davies and Mims ENDOR) were conducted using a Bruker Elexsys E580 spectrometer with a SuperQ-FT microwave bridge. The raw data extensions: dsc and dta. Periodic geometry optimizations were carried out by using the replicated data-parallel version of CRYSTAL17 code within the framework of Density Functional Theory (DFT) exploiting the hybrid B3LYP method. Molecular cluster calculations were carried out with ORCA (v5.0.2) code. Folders are classified based on the type of measurement conducted. Additional Information : specialized abbreviations: EPR – Electron Paramagnetic Resonance, ZIF – Zeolitic imidazolate frameworks, HYSCORE- Hyperfine sublevel correlation, ENDOR - Electron nuclear double resonance, EDFS - Echo-detected field sweep, ESEEM- electron spin echo envelope modulation, Act - activated. definitions of variables: magnetic field, pulse sequence, microwave power. units of measurement: Gauss (G), milliTesla (mT), nanosecond(ns), microwave power (dB), Kelvin (K), Cu dopant percentage (%). abbreviations on the data filename for pulsed EPR results: Dates, sample name, sample state, type of experiments (including the pulse delay tau or d1), temperature, number of scan, baseline correction if indicated.