(Benzenecarbothioamide-κS)pentacarbonyltungsten(0)

The asymmetric unit of the title complex, [W(C7H7NS)(CO)5], comprises two independent molecules. In each, the W atom is coordinated by five CO groups and the S atom of the benzencarbothioamide ligand in a distorted octahedral geometry. The crystal packing can be described as undulating layers of W(CO)5 and benzenecarbothioamide parallel to (001). In the crystal, components are linked via intermolecular N—H⋯O and C—H⋯O hydrogen bonds to form a dimeric chains along the [010] direction. Intramolecular N—H⋯C interactions are also observed.

The asymmetric unit of the title complex, [W(C 7 H 7 NS)(CO) 5 ], comprises two independent molecules. In each, the W atom is coordinated by five CO groups and the S atom of the benzencarbothioamide ligand in a distorted octahedral geometry. The crystal packing can be described as undulating layers of W(CO) 5 and benzenecarbothioamide parallel to (001). In the crystal, components are linked via intermolecular N-HÁ Á ÁO and C-HÁ Á ÁO hydrogen bonds to form a dimeric chains along the [010] direction. Intramolecular N-HÁ Á ÁC interactions are also observed.

Comment
Thione containing molecules thioamides are important classes of compounds with a wide variety of applications (Gok & Cetinkaya, 2004). The chemical interest of these molecules lies in the fact that they are multi-functional donors with S and N atoms available for coordination, and their biological interest arises from their structural analogy to thiolated nucleosides.
A considerable amount of work has been performed on the synthesis and characterization of metal complexes of thione containing molecules as ligands in the past two decades (RAPER, 1994(RAPER, , 1996(RAPER, , 1997. The diverse properties of the thioamide have been attributed to the coordination ability of the heterocyclic RN-C(S)-NR' thioamide group, as a monodentate ligand, to both metallic and non-metallic elements, leading to stable electron donor-acceptor complexes (Raper et al., 1983).
As part of our going studies, we report here the synthesis and crystal structure of the title compound, (I). The molecular structure of (I), and the atomic numbering used, is illustrated in Fig. 1. A l l bond distances and angles are within the ranges of accepted values (Saito et al., 2007;Pasynsky et al., 2007;Darensbourg et al., 1999). The tungsten atom displays octahedral geometry with five CO and the benzenecarbothioamide molecule.
The crystal packing in the title structure can be described by undulate layers of W(CO) 5 and benzenecarbothioamide parallel to (001)plane (Fig. 2).
In the crystal, the components of the structure are linked via intermolecular N-H···O and C-H···O hydrogen bonds to form a dimeric chains along the[010] (Fig. 3) and additional stabilization within these layers is provided by weak intramolecular C-H···S, N-H···C interactions and Van Der Walls interactions (Table. 1). These interactions link the molecules within the layers and also link the layers together and reinforcing the cohesion of the structure.

Experimental
A solution of W(CO)6 (137 mg, 1 mmole) and benzenecarbothioamide (102 mg, 1 mmole) in 40 ml of dry THF was irradiated for 2 h with vigorous stirring. The excess of W(CO)6 was moved by filtration and the solvent was evaporated under reduced pressure. The residue was recrystallized from THF/hexane (1:5 ratio). Bright red crystals were washed three times with portions of hexane, and dried under vacuum. Yield:(22%).

Refinement
All non-H atoms were refined with anisotropic atomic displacement parameters. All H atoms were localized in Fourier maps but introduced in calculated positions and treated as riding on their parent C and N atoms with C-H = 0.93Å and N-H = 0.86Å and U iso (H) =1.2(carrier atom). The large residual electronic density near The tungsten atoms has no chemical significance.
supplementary materials sup-2 Figures Fig. 1. The structure of the title compound with the atomic labelling scheme. Displacement are drawn at the 50% probability level.  (Benzenecarbothioamide-κS)pentacarbonyltungsten (0) Crystal data [W(C 7