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Penta-carbonyl-1?C,2?C-(ferrocenyl-diphenyl-phosphine-1?P)[?-2-(4-methyl-phen-yl)-2-aza-propane-1,3-dithiol-ato-1:2?S,S':S,S']diiron(I)(Fe-Fe).

ABSTRACT: The title compound, [Fe(2)(C(9)H(11)NS(2)){Fe(C(5)H(5))(C(17)H(14)P)}(CO)(5)], was prepared as an aza-dithiol-ato-iron model for the iron-only hydrogenase active site. The Fe(2)S(2) unit exhibits a butterfly conformation and the ferrocenyldiphenyl-phosphine ligand is trans to the Fe-Fe bond. The Fe-Fe distance of 2.5160?(8)?Å is longer than found in related model structures. Intra-molecular C-H?S and inter-molecular C-H?O hydrogen bonds are observed.

SUBMITTER: Tang YF

PROVIDER: S-EPMC2959581 | biostudies-literature | 2008 Oct

REPOSITORIES: biostudies-literature

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Penta-carbonyl-1κC,2κC-(ferrocenyl-diphenyl-phosphine-1κP)[μ-2-(4-methyl-phen-yl)-2-aza-propane-1,3-dithiol-ato-1:2κS,S':S,S']diiron(I)(Fe-Fe).

Tang Yan-Feng YF Zhu Jin-Li JL

Acta crystallographica. Section E, Structure reports online 20081018 Pt 11

The title compound, [Fe(2)(C(9)H(11)NS(2)){Fe(C(5)H(5))(C(17)H(14)P)}(CO)(5)], was prepared as an aza-dithiol-ato-iron model for the iron-only hydrogenase active site. The Fe(2)S(2) unit exhibits a butterfly conformation and the ferrocenyldiphenyl-phosphine ligand is trans to the Fe-Fe bond. The Fe-Fe distance of 2.5160 (8) Å is longer than found in related model structures. Intra-molecular C-H⋯S and inter-molecular C-H⋯O hydrogen bonds are observed. ...[more]

PMID: 21580868

Similar Datasets

[1,2-Bis(diphenyl-phosphan-yl)ethane-2κP,P']tetra-carbonyl-1κC,2κC-(μ-2-cyclo-pentyl-2-aza-propane-1,3-dithiol-ato-1:2κS,S':S,S')diiron(II)(Fe-Fe).

Project description:In the title compound, [Fe(2)(C(7)H(13)NS(2))(C(26)H(24)P(2))(CO)(4)], the Fe(2)S(2) core exhibits a butterfly-like shape, with two S atoms bridging the Fe-Fe dumbbell. Each of the two Fe atoms exhibits a distorted octa-hedral environment. One Fe atom is additionally bonded to three carbonyl C atoms, whereas the other Fe atom is additionally bonded to one carbonyl C atom and two P atoms of the chelating dppe [dppe = 1,2-bis-(diphenyl-phosphan-yl)ethane] ligand. Non-classical intra-molecular C-H⋯S hydrogen-bonding inter-actions are present in the structure. The packing of adjacent mol-ecules along [100] is accomplished mainly through van der Waals forces.

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Penta-carbonyl-1?C,2?C-(?-pyrazine-2,3-dithiol-ato-1:2?S,S':S,S')(trimethyl-phosphane-1?P)diiron(I)(Fe-Fe).

Project description:In the title compound, [Fe(2)(C(4)H(2)N(2)S(2))(C(3)H(9)P)(CO)(5)], the Fe(2)S(2) core adopts a butterfly conformation. The PMe(3) 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 dithiol-ate bridge is featured, with an angle of 2.78?(1)° between the Fe-Fe bond and the normal to the pyrazine-2,3-dithiol-ate plane.

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Project description:In the title compound, [Fe(2)(C(7)H(4)IN)(C(3)H(6)S(2))(CO)(5)], the Fe-Fe distance of 2.5156?(11)?Å compares well with that in related model structures. The phenyl isocyanide ligand is in the basal position and trans to the S atoms of the propane-dithiol-ate ligand due to steric hindrance. The crystal structure features C-H?O inter-actions.

| S-EPMC3238660 | biostudies-literature

Bis[1,2-bis-(eth-oxy-carbon-yl)ethene-1,2-dithiol-ato-?(2) S,S']bis-(?(5)-penta-methyl-cyclo-penta-dien-yl)tetra-?3-sulfido-diiron(IV)diiron(III)(3 Fe-Fe).

Project description:The title compound, [Fe4(C10H15)2(C8H10O4S2)2S4], contains a twisted Fe4S4 cubane-like core. A twofold rotation axis passes through the Fe4S4 core, completing the coordination of the four Fe atoms with two penta-methyl-cyclo-penta-dienyl ligands and two chelating dithiol-ate ligands. There are three short Fe-Fe and three long Fe?Fe contacts in the Fe4S4 core, suggesting bonding and non-bonding inter-actions, respectively. The Fe-S bonds in the Fe4S4 core range from 2.1523?(5) to 2.2667?(6)?Å and are somewhat longer than the Fe-S bonds involving the dithiol-ate ligand.

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Hepta-carbonyl-bis-(μ-propane-1,3-di-thiol-ato)triiron(I,II)(2 Fe-Fe).

Project description:The trinuclear title compound, [Fe3(C3H6S2)2(CO)7], is a mixed-valent Fe(I)/Fe(II) complex and crystallizes with two mol-ecules of similar configuration in the asymmetric unit. The three Fe atoms in each mol-ecule display a bent arrangement [Fe-Fe-Fe = 156.22 (4) and 157.06 (3)°]. Both outer Fe(I) atoms are six-coordinated in a distorted ocahedral coordination geometry defined by the bridging Fe(II) atom, three carbonyl C atoms and two bridging S atoms. The coordination number of the central Fe(II) atom is seven and includes bonding to the two outer Fe(I) atoms, four bridging S atoms and one carbonyl C atom. The resulting coordination polyhedron might be described as a highly distorted monocapped trigonal prism. In the crystal packing, the mol-ecules exhibit a chain-like arrangement parallel to [100] and [001], and the resulting layers are stacked along [010]. The cohesion of the structure is dominated by van der Waals inter-actions.

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μ-Propane-1,3-dithiol-ato-κS,S':S,S'-bis-[dicarbon-yl(triphenyl-phosphane-κP)iron(II)](Fe-Fe).

Project description:The title compound, [Fe(2)(C(3)H(6)S(2))(C(18)H(15)P)(2)(CO)(4)], which might serve as an active-site model of [FeFe]-hydrogenase, contains two fused Fe/S/C/C/C/S six-membered rings, one of which has a chair conformation and the other a boat conformation. Each Fe atom is coordinated by two carbonyl ligands, a triphenyl-phosphane ligand and a bis-bidentate dithiol-ate ligand, and also forms an Fe-Fe bond [2.5167 (16) Å]. Together, the six bonded atoms form a very distorted octa-hedral arrangement.

| S-EPMC3246933 | biostudies-literature

{?-2-[4-(1,3-Benzothia-zol-2-yl)phen-yl]-2-aza-propane-1,3-dithiol-ato-?S,S':S,S'}bis-[tricarbonyl-iron(I)].

Project description:The title compound, [Fe(2)(C(15)H(12)N(2)S(3))(CO)(6)], was prepared as an aza-dithiol-atodiiron model for the active site of [FeFe]-hydrogenase. The Fe(2)S(2) core adopts a butterfly shape, with each metal having a pseudo square-pyramidal geometry. The N-substituted aza-dithiol-ate is ?(2)-?(4)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.

| S-EPMC3297217 | biostudies-literature

Bis[1,2-bis-(meth-oxy-carbon-yl)ethene-1,2-dithiol-ato-?(2) S,S']bis-(?(5)-penta-methyl-cyclo-penta-dien-yl)tetra-?3-sulfido-tetra-iron(4 Fe-Fe) hexa-fluoridophosphate.

Project description:The asymmetric unit of the title compound, [Fe4(C6H6O4S2)2(C10H15)2S4]PF6, contains two different complex cations and two PF6 (-) anions. The two complex cations have similar conformations with the butterfly-like Fe4S4 core surrounded by two penta-methyl-cyclo-penta-dienyl ligands and the S atoms of two dithiol-ate ligands. In each Fe4S4 core, there are four short Fe-Fe and two long Fe?Fe contacts, suggesting bonding and non-bonding inter-actions, respectively. The Fe-S distances range from 2.1287?(13) to 2.2706?(16)?Å for one and from 2.1233?(13) to 2.2650?(16)?Å for the other Fe4S4 core. The Fe-S distances involving the dithiol-ate ligands are in a more narrow range [2.1764?(16)-2.1874?(13)?Å for one and 2.1743?(14)-2.1779?(16)?Å for the other cation]. There are no significant inter-actions between cations and anions.

| S-EPMC3629501 | biostudies-literature

{?-2-[4-(Benzothia-zol-2-yl)benz-yl]-2-aza-propane-1,3-dithiol-ato-1:2?S,S':S,S'}bis-[tricarbonyl-iron(I)].

Project description:The title compound, [Fe(2)(C(16)H(14)N(2)S(3))(CO)(6)], was prepared as the biomimetic model for the active site of iron-only hydrogenase. The structure is similar to the diiron subsite of the iron-only hydrogenase active site, and contains a diiron-aza-dithiol-ate moiety in which a boat six-membered ring is fused with a chair six-membered ring. The substituted benzyl group attached to the bridging N atom resides in an equatorial position. The sum of the C-N-C angles around this N atom [331.9?(12)°] indicates sp(3) hybridization.

| S-EPMC3297265 | biostudies-literature

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