Synthesis and crystal structure of decacarbonyl(μ3-3,7-dithianonane-1,9-dithiolato)bis(μ2-propane-1,3-dithiolato)nickel(II)tetrairon(II) dichloromethane disolvate

The title compound,, [Fe4Ni(C3H6S2)2(C7H14S4)(CO)10]·2CH2Cl2, is reported as a biomimic model for the active site of [FeFe]-hydrogenases. Bis(2-mercaptoethyl)-1,3-propanedithio ether nickel(II) was firstly introduced into [Fe2(C3H6S2)(CO)5] as an S-containing ligand. It coordinates with two [Fe2(C3H6S2)(CO)5] groups, and a five-metal core complex is formed. The Fe2S2core is in a butterfly conformation. The Fe—Fe distances in the [Fe2(C3H6S2)(CO)5] groups are 2.5126 (6) and 2.5086 (7) Å. The distances between the adjacent Fe and Ni atoms are 3.5322 (1) and 3.5143 (1) Å. There are intramolecular C—H...O and C—H...S contacts present in the complex. In the crystal, the five metal cores are linkedviaC—H...O hydrogen bonds, forming columns lying parallel to (110). The dichloromethane solvent molecules are each partially disordered over two positions and only one is linked to the five-metal core complex by a C—H...O hydrogen bond.