Structure of ([eta superscript 5]-cyclopentadienyl)([eta superscript 6]-thianthrene)iron(ll) hexafluorophosphate

Abstract

[Fe(C₅H₅)(C₁₂H₈S₂)][PF₆] (I), M_r = 482.22, monoclinic, P2₁/c, a= 14.194 (3), b = 9.617 (2), c = 25-971 (5) Å,β = 100.31 (2)°, V = 3488 (1) ų, Z = 8 (two molecules per asymmetric unit), D_x = 1.836 g cm^-3, Mo Kα (λ = 0.70169 Å), μ = 12.429 cm^-1, F(000) = 1936, T= 163 K. Blockmatrix least-squares refinement of (I) converged to R = 0.044 and wR = 0.040 using 3785 reflections with I > 3σ(I). The dihedral angles of the two molecules in the asymmetric unit are different. In molecule A, the FeCp moiety (Cp = cyclopentadiene) is inside the fold with a dihedral angle of 143.1 (2)°, whereas in molecule B, the FeCp moiety is located outside the fold with a dihedral angle of 136.3 (2)°