Abstract
In the title compound, [Fe2(C4H2N2S2)(C3H9P)(CO)5], the Fe2S2 core adopts a butterfly conformation. The PMe3 ligand is coordinated in the basal position, roughly cis to the Fe—Fe bond. The Fe—Fe distance of 2.4970 (6) Å is relatively short compared to those (ca 2.53 Å) found in another monosubstituted diiron compound. A rigid planar dithiolate bridge is featured, with an angle of 2.78 (1)° between the Fe—Fe bond and the normal to the pyrazine-2,3-dithiolate plane.
Highlights
In the title compound, [Fe2(C4H2N2S2)(C3H9P)(CO)5], the Fe2S2 core adopts a butterfly conformation
The PMe3 ligand is coordinated in the basal position, roughly cis to the Fe—Fe bond
The title compound was prepared as a biomimetic model of the [FeFe]-hydrogenase active site
Summary
Key indicators: single-crystal X-ray study; T = 273 K; mean (C–C) = 0.005 A; R factor = 0.034; wR factor = 0.070; data-to-parameter ratio = 15.3. In the title compound, [Fe2(C4H2N2S2)(C3H9P)(CO)5], the Fe2S2 core adopts a butterfly conformation. The PMe3 ligand is coordinated in the basal position, roughly cis to the Fe—Fe bond. The Fe—Fe distance of 2.4970 (6) Ais relatively short compared to those (ca 2.53 A ) found in another monosubstituted diiron compound. A rigid planar dithiolate bridge is featured, with an angle of 2.78 (1) between the Fe—Fe bond and the normal to the pyrazine-2,3-dithiolate plane. Orthorhombic, Pbca a = 14.8307 (2) Ab = 12.1463 (2) Ac = 19.8806 (3) A V = 3581.25 (9) A 3
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