catena-Poly[[(isoquinoline-κN)(triphenylphospane-κP)copper(I)]-μ-thiocyanato-κ2 N:S]

In the title coordination compound, [Cu(NCS)(C9H7N)(C18H15P)]n, the CuI atom is tetrahedrally coordinated by one N atom from an isoquinoline ligand, one P atom from a triphenylphospane ligand, and one N and one S atom from two thiocyanate anions. The thiocyanide anions bridge the CuI atoms into a chain along [100]. π–π interactions between the pyridine and benzene rings of the isoquinoline ligands connect the chains [centroid-to-centroid distance = 3.722 (3) Å].

In the title coordination compound, [Cu(NCS)(C 9 H 7 N)-(C 18 H 15 P)] n , the Cu I atom is tetrahedrally coordinated by one N atom from an isoquinoline ligand, one P atom from a triphenylphospane ligand, and one N and one S atom from two thiocyanate anions. The thiocyanide anions bridge the Cu I atoms into a chain along [100].interactions between the pyridine and benzene rings of the isoquinoline ligands connect the chains [centroid-to-centroid distance = 3.722 (3) Å ].
The compound was synthesized by the reaction of copper(I) salt with triphenylphospane (PPh 3 ) and iq in a mixed solution of dichloromethane and methanol. The molar ratio of Cu(I):PPh 3 (1:1) and the excess of iq are very important for the generation of this compound. The excess of iq facilitates its coordination to Cu(I) atom because the coordination ability of iq is weaker than that of PPh 3 and SCNanion.
The Cu I atom is bonded to one N atom from an iq ligand, one P atom from a PPh 3 ligand, one S and one N atom from two SCNanions (Fig. 1). The SCNanion behaves as a bridging ligand. The structure of the title compound is similar to

Experimental
The title complex was prepared by adding PPh 3 (0.3 mmol, 0.079 g) into a mixture of CH 2 Cl 2 (5 ml) and MeOH (5 ml) containing CuSCN (0.3 mmol, 0.036 g) and excess iq. The stirring continued for 3 h. After slow evaporation of the filtrate at ambient temperature for several days, yellow strip-shaped crystals were obtained. Crystals suitable for singlecrystal X-ray diffraction were selected directly from the sample as prepared.

Refinement
H atoms were positioned geometrically and refined as riding atoms, with C-H = 0.93 Å and with U iso (H) = 1.2U eq (C).

Figure 2
A view of the chain structure in the title compound.

catena-Poly[[(isoquinoline-κN)(triphenylphospane-κP)copper(I)]-µ-thiocyanato-κ 2 N:S]
Crystal data 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