Poly[{μ2-1,2-bis[4-(3-pyridyl)pyrimidin-2-ylsulfanyl]ethane}di-μ2-cyanido-dicopper(I)]

The asymmetric unit of the title complex, [Cu2(CN)2(C20H16N6S2)]n, contains one CuI cation, one cyanide ligand and half of a centrosymmetric 1,2-bis[4-(3-pyridyl)pyrimidin-2-ylsulfanyl]ethane (bppe) ligand. The CuI atom displays a trigonal coordination geometry, being surrounded by one C atom from one cyanide anion and two N atoms from one cyanide and one bppe ligand. In the complex, each cyanide anion links two CuI atoms in a bis-monodentate mode into a zigzag [–Cu—CN–]n chain. Two parallel chains are linked by bppe ligands into a ladder chain.


S2. Experimental
A mixture of bppe (0.040 g, 0.1 mmol), CuCN (0.018 g, 0.2 mmol), and water (6 ml) were heated in a 15-ml Teflon-lined vessel at 403 K for 3 days, followed by slow cooling (5 K/hr) to room temperature. After filtration and washing with H2O, colorless needle-like crystals were collected and dried in air (0.019 g, yield ca 32% based on bppe).  Local coordination environment of the title compound with 30% thermal ellipsoids. All the hydrogen atoms are omitted for clarity. Symmetry codes for 1, a: x, -y, 1/2 + z; b: 1 -x, -y,1 -z.

Figure 2
The zigzag (CuCN) n chain in the title compound.

Figure 3
The one-dimensional ladder chain of the title compound.

Poly[{µ 2 -1,2-bis[4-(3-pyridyl)pyrimidin-2-ylsulfanyl]ethane}di-µ 2 -cyanido-dicopper(I)]
Crystal data 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