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

<p><strong>Description of the dataset:</strong></p> <ul> <li><strong>Data type</strong>: Experimental spectroscopic measurements</li> <li>Files are with filename extensions:&nbsp;<strong>spc, par, dsc, dta, out, and oof</strong></li> <li>Information on&nbsp;<strong>origin of the data</strong>:</li> <li>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.</li> <li>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.</li> <li>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.</li> </ul> <ul> <li><strong>Folders are classified based on the type of measurement conducted.</strong></li> </ul> <ul> <li><strong>Additional Information&nbsp;</strong>: <ul> <li>specialized abbreviations:&nbsp;<strong>EPR</strong> &ndash; Electron Paramagnetic Resonance, <strong>ZIF</strong> &ndash; Zeolitic imidazolate frameworks, <strong>HYSCORE</strong>- Hyperfine sublevel correlation,&nbsp;<strong>ENDOR&nbsp;</strong>- Electron nuclear double resonance,&nbsp;<strong>EDFS&nbsp;</strong>- Echo-detected field sweep, <strong>ESEEM- </strong>electron spin echo envelope modulation,&nbsp;<strong>Act -&nbsp;</strong>activated.</li> <li>definitions of variables: <strong>magnetic field, pulse sequence, microwave power.</strong></li> <li>units of measurement:&nbsp;<strong>Gauss (G), milliTesla (mT), nanosecond(ns), microwave power (dB), Kelvin (K), Cu dopant percentage (%)</strong>.</li> <li>abbreviations on the data filename for pulsed EPR results: Dates, sample name, &nbsp;sample state, type of experiments (including the pulse delay tau or d1), temperature, number of scan, baseline correction if indicated.</li> </ul> </li> </ul>