Reactions of metal carbonyl derivatives. Part 22. The crystal and molecular structures of dicarbonyl(η-cyclopentadienyl)(ethylthio)iron and µ-ethylthio-bis[dicarbonyl(η-cyclopentadienyl)iron] tetrafluoro-borate, and a comparison of their molecular parameters

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Abstract
The solid-state structures of [Fe(cp)(CO)2(SEt)](1) and [{Fe(cp)(CO)2}2SEt][BF4]{[BF4]– salt of (2)}(cp =η-C5H5) have been determined by single-crystal X-ray analyses. Compound (1) crystallises in the orthorhombic space group Pnma with cell parameters a= 14.118(5), b= 9.822(5), c= 7.443(5)Å, and Z= 4 while the [BF4]– salt of (2) crystallises in the triclinic space group P with a= 9.41 (1), b= 11.36(1), c= 10.04(l)Å. α= 99.77(l), β= 104.40(l)γ= 67.83(1)°, and Z= 2. The structures have been solved by conventional Patterson and Fourier techniques and refined to R= 0.049 and 0.030 for 885 and 2 197 independent reflections respectively. Molecule (1) lies on a mirror plane of symmetry with the cyclopentadienyl group being disordered. The cation (2) has symmetry C1 and contains the two cyclopentadienyl groups cis disposed with respect to the Fe(1)SFe(2) plane. The ct(cp)–Fe(1)–Fe(2)–ct(cp)[ct(cp)= centroid of the cyclopentadienyl group] torsional angle τ′ is 58.2 °. The Fe–S bond distance and the Fe–S–C bond angle remain essentially unaltered on co-ordination of (1) to [Fe(cp)(CO)2]+ to give (2). The n.m.r. data for the salt of (2) are interpreted in terms of fluxional behaviour in solution.

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