Abstract
The title compound, [Fe2(C15H12N2S3)(CO)6], was prepared as an azadithiolatodiiron model for the active site of [FeFe]-hydrogenase. The Fe2S2 core adopts a butterfly shape, with each metal having a pseudo square-pyramidal geometry. The N-substituted azadithiolate is μ2-κ4 S,S′:S,S′-coordinated to the Fe(CO)3 moieties to form two fused six-membered rings with different conformations. The sum of the C—N—C angles around the N atom [356.85 (15)°] indicates a flattening of the trigonal–pyramidal geometry about the N atom and an increase in the degree of sp 2-hybridization.
Highlights
Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: MW2048)
R-factors based on F2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger
Summary
{l-2-[4-(1,3-Benzothiazol-2-yl)phenyl]2-azapropane-1,3-dithiolato-j4S,S0:S,S0}bis[tricarbonyliron(I)] Key indicators: single-crystal X-ray study; T = 273 K; mean (C–C) = 0.003 A; R factor = 0.023; wR factor = 0.063; data-to-parameter ratio = 14.7. Crystal data [Fe2(C15H12N2S3)(CO)6] Mr = 596.21 Monoclinic, P21=c a = 13.8606 (12) Ab = 7.6900 (7) Ac = 21.5052 (19) A = 92.447 (1)
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