Charge transfer salts containing a paramagnetic cyano-complex and iodine substituted organic donor involving –I(donor)···N(anion)-interactions

Abstract The preparation, crystal structures, EHT band calculation and optical properties of two new charge transfer salts, namely (DIET)2[Fe(bpca)(CN)3] (1) and (DIEDO)2[Fe(bpca)(CN)3] (2), where bpca = bis(2-pyridylcarbonyl)amide anion, DIET = diiodoethylenedithotetrathiavalene and DIEDO = diiodoethylenedioxotetrathiavalene are reported. The magnetic properties of 2 and those of the low-spin iron(III) precursor of formula (PPh4)[Fe(bpca)(CN)3]·H2O (3) were also investigated in the temperature range 1.9–205 K. Crystal data; (1): monoclinic P21, a = 8.8238(2)A, b = 13.2891(3) A, c = 18.5042(5) A, β = 91.115(1)°, Z = 2, R = 0.0710 for 7021 independent reflections with I > 2 σ(I) and (2): Mon…