[5-(Pyridin-2-yl)-1H-tetrazole-κ2 N 4,N 5]bis(triphenylphosphane-κP)copper(I) tetrafluoridoborate

In the title CuI compound, [Cu(C6H5N5)(C18H15P)2]BF4, the CuI cation is N,N′-chelated by a 5-(pyridin-2-yl)-1H-tetrazole ligand and coordinated by two triphenylphosphane ligands in a distorted tetrahedral geometry. The tetrazole and pyridine rings are essentially coplanar [dihedral angle = 4.1 (3)°]. The tetrafluoridoborate anion links to the complex cation via an N—H⋯F hydrogen bond.

Scheme 1 and Figure 1 display the four-coordinated environment of complex [Cu(PPh 3 ) 2 (L)]BF 4 , the coordination geometry at the Cu atom is a distorted tetrahedron. The distances of N1 and N2 to Cu1 are 2.185 (4), and 2.103 (4) Å, respectively, and the Cu-P bond lengths are 2.2575 (13) and 2.2538 (14) Å. The counter tetrafluoroboronate ion links with the complex cation via N-H···F hydrogen bonds (Table 1).
The reaction mixture was refluxed for 5 h, cooled to room temperature. Then the mixture was basified by addition of 2.5 equiv of NaOH, filtered, acidified to pH = 1, and filtered, and the solid was washed with water then 5-(2-Pyridyl)tetrazole (0.58 g, 78%) was obtained.
[Cu(PPh 3 ) 2 (L)]BF 4 was synthesized according to the following procedure (Kuang et al., 2002): To a 100 ml flask was added [Cu(CH 3 CN) 4 ]BF 4 0.314 g (1 mmol), triphenylphosphane 0.522 g(2 mmol) and 10 ml dichioromethane, kept stirring for 1 h. Then 0.148 g 5-(2-Pyridyl)tetrazole was added and stirred for another hour. After the evaporation of solvent, the product was obtained as a light green powder. Single crystals of complex [Cu(PPh 3 ) 2 (L)]BF 4 suitable for Xray diffraction studies were grown from slow evaporation of a CH 2 Cl 2 solution.  The asymmetric unit of [Cu(PPh 3 ) 2 (L)]BF 4 , with the atomic numbering scheme. Displacement ellipsoids are drawn at the 30% probability level (arbitrary spheres for the H atoms).

Computing details
where P = (F o 2 + 2F c 2 )/3 (Δ/σ) max = 0.001 Δρ max = 0.70 e Å −3 Δρ min = −1.12 e Å −3 Special details Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. 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 > σ(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 Cu 0.58602 (5)