Raw spectroscopic data for "Synthetic and EPR Spectroscopic Studies of Mn(II) <i>m</i>-terphenyl complexes"
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All raw data from the spectroscopic analysis of manganese terphenyl in the aforementioned publication "Synthetic and EPR Spectroscopic Studies of Mn(II) <i>m</i>-terphenyl complexes" are contained. The reaction of [4-R-2,6-Xyl<sub>2</sub>C<sub>6</sub>H<sub>2</sub>Li]<sub>2</sub> (Xyl = 2,6-Me<sub>2</sub>C<sub>6</sub>H<sub>3</sub>; R = H, Cl, SiMe<sub>3</sub>, <i>t</i>Bu, CF<sub>3</sub>) or [2,6-Mes<sub>2</sub>C<sub>6</sub>H<sub>3</sub>Li]<sub>2</sub> (Mes = 2,4,6-Me<sub>3</sub>C<sub>6</sub>H<sub>2</sub>) with MnBr<sub>2</sub> affords a series of two-coordinate Mn(II) <i>m</i>-terphenyl complexes with varying steric and electronic properties. The effect of varying the <i>para</i>-substituent (R) and the flanking aryl group (Xyl or Mes) upon the geometric and electronic structures was investigated by single crystal X-ray diffraction and EPR spectroscopy, respectively. A slight increase in C–Mn bond length is observed for the most electron withdrawing <i>para</i>-substituent (R = CF<sub>3</sub>) and the more sterically demanding flanking aryl (Mes). The EPR spectroscopic data indicate that <b>1</b>–<b>6</b> are all high spin (S = 5/2) in the solution phase, with non-zero <i>E</i>/<i>D</i> (λ) parameters indicating a deviation from <i>D</i><sub>2d</sub> symmetry (<i>i.e.</i>, non-axial in solution ). Varying the<i> para</i>-substituent had a negligible effect on the <i>D</i> and <i>E</i> (zero-field splitting) parameters, except for the strongly electron withdrawing CF<sub>3</sub> (<b>5</b>), which gave the smallest <i>D</i>-value.Data from the following spectroscopic techniques are included (file types in bracket): CHN (pdf)<br>X-ray diffraction (CIF, .ins, .hkl)EPR (DSC, DTA)<br>MS (pdf)NMR (CSV, fid)<br><br>
