Quantum Behavior of Multiple Monomeric Arrays of Spins 1/2

Description Raw ASCII data for single-crystal and powder EPR spectra of the Cu(II) coordination compound with L-methionine, Cu(L-met)$_2$, presented in the work "Quantum Behavior of Multiple Monomeric Arrays of Spins 1/2" by Vinicius T Santana, Rosana P Sartoris and Rafael Calvo. Files *.dat contain the raw powder spectra data directly from the spectrometer, with 21 headerlines as metadata. The relevant columns for plotting the spectra are columns 1 (Field_exp) and 3 (X_ch). A narrow peak around g ~1.9-2.0 corresponds to a standard (MgO:Cr(III)) for magnetic field calibration. This narrow peak (~2mT) must be used to fix the magnetic field column such as that this peak shifts to the field corresponding to g=1.9797 for the frequency used to obtain the spectrum. ($g=h\nu/(\mu_B B$), where $h$ is the Planck constant and $\mu_B$ is the Bohr magneton) The raw spectra have mostly the correct phase. If that is not the case, the phase can be corrected to provide an absorption shape by using the following function in MATLAB, or an equivalent code in any other software: function M = correct_phase(spec,phase)Mx = imag(hilbert(spec)); % Hilbert transformMy = spec;M = Mx*sin(phase*pi/180)+My*cos(phase*pi/180); end Files *.csv contain the raw single-crystal data organized in files according to the conditions (frequency and temperature) in the file name. Each pair of columns contains the magnetic field and spectrum of one orientation of the sample in the magnetic field for those conditions. A MATLAB script using Easyspin[1] version 6.0.5 for simulating the angular dependence of the resonance fields for two rotated sites in a single crystal is included; the script also calculates the resonance fields in the case the condition for the entangled phase is fulfilled. Additionally, a script for simulating the powder spectra with 70k orientations in the solid angle of a sphere is provided together with the orientations file and example at 425 GHz. Acknowledgment This work was supported by the Czech Science Foundation (GAČR), grant number 24-11928M. Reference [1] Stefan Stoll, Arthur Schweiger. EasySpin, a comprehensive software package for spectral simulation and analysis in EPR. J. Magn. Reson. 178(1), 42-55 (2006). Website: www.easyspin.org