Chlorido[1H-1,2,4-triazole-5(4H)-thione-κS]bis(triphenylphosphane-κP)copper(I) acetronitrile monosolvate

In the title solvate, [CuCl(C2H3N3S)(C18H15P)2]·CH3CN, the CuI ion is bonded to two triphenylphosphane ligands, one 1H-1,2,4-triazole-5(4H)-thione ligand via its S atom and one chloride ion in a distorted CuP2SCl tetrahedron. An intramolecular N—H⋯Cl hydrogen bond, which closes an S(6) ring, helps to establish the conformation of the complex. In the crystal, N—H⋯Cl hydrogen bonds and C—H⋯π interactions link the components, generating (110) layers.

Cg7 is the centroid of the C31-C36 ring. The mixed ligand metal(I) complexes of IB group have been studied and characterized due to various properties such as magnetism (Oshio et al., 1996), mocroporus (Zhang & Chen, 2003 and luminescent properties (Vitale & Ford, 2001).
Besides, some mixed ligand of copper(I) with drug has been studied (Chen et al., 2001).
The title compound, [Cu(C 2 H 3 N 3 S)(PPh 3 ) 2 Cl].CH 3 CN, is a mononuclear complex. The asymetric unit of the complex contains one formula unit with no crystallographically imposed symmetry and a non-coordinating acetonitrile solvent molecule ( Fig.1), in which Cu center is in distorted tetrahedral geometry coordinated by two P atoms of two PPh 3 molecules, one S atom from C 2 H 3 N 3 S molecule and one Cl atom. Similar to those copper(I) complexes coordinating with mixed PPh 3 / heterocyclic thione and Cl ligands, the geometry around copper center and the coordination modes are in agreement with the previous reports (Aslanidis et al., 1998;Li et al., 2004;Lobana et al.,2008).

Experimental
A mixture of CuCl (0.15 g: 1.50 mmol), C 2 H 3 N 3 S (0.15 g: 1.48 mmol) and PPh 3 (0.80: 3.05 mmol) in acetronitrile 30 ml was refluxed for 4 h. Then, the fitrate was kept to evaporate at room temperature over night. The polygon colorless crystals were obtained. The complex melts at 140-142°C.

Refinement
All carbon H-atoms of triazole ring and phenyl ring were placed in calculated positions (C-H = 0.93 Å) and were included in the refinement in the riding-model approximation, with U iso (H) = 1.2U eq (C). The hydrogen atoms of N atoms are located in the difference map and restrained, N-H = 0.86 Å with U iso (H) = 1.2U eq (N).

Figure 1
Molecular structure of the title complex with displacement ellipsoids plotted at the 30% probability level.

Figure 2
The interactions sheet of the title complex plot down a axis.  The two-dimensional sheet of hydrogen bond, N-H···Cl, and C-H···π interaction of the title complex plotted parallel to (001). All H atoms not involving the interactions are omitted.

Crystal data
[CuCl(C 2 H 3 N 3 S)(C 18 H 15 P) 2 ]·C 2 H 3 N M r = 765.72 Orthorhombic, P2 1 2 1 2 1 Hall symbol: P 2ac 2ab a = 10.2348 (4)   Refinement. Refinement of F 2 against all reflections. The weighted R-factor wR and goodness of fit S are based on F 2 , conventional R-factors R are based on F, with F set to zero for negative F 2 . The threshold expression of F 2 > 2σ(F 2 ) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F 2 are statistically about twice as large as those based on F, and R-factors based on all data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å 2 )
x y z U iso */U eq