Raw spectroscopic data for "Synthetic and EPR Spectroscopic Studies of Mn(II) m-terphenyl complexes"

All raw data from the spectroscopic analysis of manganese terphenyl in the aforementioned publication "Synthetic and EPR Spectroscopic Studies of Mn(II) m-terphenyl complexes" are contained. The reaction of [4-R-2,6-Xyl2C6H2Li]2 (Xyl = 2,6-Me2C6H3; R = H, Cl, SiMe3, tBu, CF3) or [2,6-Mes2C6H3Li]2 (Mes = 2,4,6-Me3C6H2) with MnBr2 affords a series of two-coordinate Mn(II) m-terphenyl complexes with varying steric and electronic properties. The effect of varying the para-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 para-substituent (R = CF3) and the more sterically demanding flanking aryl (Mes). The EPR spectroscopic data indicate that 1–6 are all high spin (S = 5/2) in the solution phase, with non-zero E/D (λ) parameters indicating a deviation from D2d symmetry (i.e., non-axial in solution ). Varying the para-substituent had a negligible effect on the D and E (zero-field splitting) parameters, except for the strongly electron withdrawing CF3 (5), which gave the smallest D-value.Data from the following spectroscopic techniques are included (file types in bracket): CHN (pdf) X-ray diffraction (CIF, .ins, .hkl)EPR (DSC, DTA) MS (pdf)NMR (CSV, fid)