catena-Poly[[[iodidocopper(I)]-{μ-N-[(pyridin-2-yl-κN)methylidene]pyridin-3-amine-κ2 N 3:N 1}] acetonitrile hemisolvate]

In the asymmetric unit of the title polymeric complex, {[CuI(C11H9N3)]·0.5CH3CN}n, there are two CuI atoms, two N-[(pyridin-2-yl-κN)methylidene]pyridin-3-amine (PyPy) ligands and two I atoms. Both CuI atoms have a distorted tetrahedral geometry, each being coordinated by one I atom, two N atoms of one PyPy ligand and one N atom from an adjacent PyPy ligand. In the crystal, infinite helical chains of [Cu2(PyPy)2]n are formed propagating along the b axis. These chains are linked via weak C—H⋯I hydrogen bonds and π–π stacking interactions [shortest centroid–centroid distance = 3.2727 (14) Å]. During the refinement, electron-density peaks were located that were believed to be highly disordered solvent molecules (possibly acetonitrile). The SQUEEZE option in PLATON [Spek (2009 ▶). Acta Cryst. D65, 148–155] indicated there were solvent cavities with a total volume of 196 Å3 containing approximately 60 electrons per unit cell, which equated to one molecule of acetonitrile per asymmetric unit.

In the asymmetric unit of the title polymeric complex, {[CuI(C 11 H 9 N 3 )]Á0.5CH 3 CN} n , there are two Cu I atoms, two N-[(pyridin-2-yl-N)methylidene]pyridin-3-amine (PyPy) ligands and two I atoms. Both Cu I atoms have a distorted tetrahedral geometry, each being coordinated by one I atom, two N atoms of one PyPy ligand and one N atom from an adjacent PyPy ligand. In the crystal, infinite helical chains of [Cu 2 (PyPy) 2 ] n are formed propagating along the b axis. These chains are linked via weak C-HÁ Á ÁI hydrogen bonds andstacking interactions [shortest centroid-centroid distance = 3.2727 (14) Å ]. During the refinement, electron-density peaks were located that were believed to be highly disordered solvent molecules (possibly acetonitrile). The SQUEEZE option in PLATON [Spek (2009). Acta Cryst. D65, [148][149][150][151][152][153][154][155] indicated there were solvent cavities with a total volume of 196 Å 3 containing approximately 60 electrons per unit cell, which equated to one molecule of acetonitrile per asymmetric unit.

Related literature
For related structures and applications of coordination polymers, see: Moulton & Zaworotko (2001); Fei et al. (2000). For the synthesis of the title ligand, see: Dehghanpour et al. (2009).

catena-Poly[[[iodidocopper(I)]-{µ-N-[(pyridin-2-yl-κN)methylidene]pyridin-3-
The asymmetric unit of the title compound, Fig. 1, contains two Cu I atoms, two pyridin-3-ylpyridin-2-ylmethyleneamine (Dehghanpour et al., 2009) ligands, and two I atoms, Each Cu + atom is four-coordinated in a distorted tetrahedral configuration by two N atoms from one PyPy ligand, one N atom from an adjacent PyPy ligand and one I atom. Each PyPy ligand chelates the Cu atom (via N, N′ atoms) and also bridges to another Cu atom (with N" atom), resulting in the formation of chains propagating along the b axis.

Experimental
The title complex was prepared by the reaction of CuI (19.1 mg, 0.1 mmol) and pyridin-3-ylpyridin-2-ylmethyleneamine (18.3 mg, 0.1 mmol) in 20 ml of acetonitrile at room temperature. Crystals of the title compound, suitable for X-ray analysis, were obtained by slow evaporation of the solvent at rt.

Refinement
H atoms were placed in calculated positions and included in the refinement in a riding-motion approximation: C-H = 0.95 Å with U iso (H)= 1.2U eq (C). During the refinement of the structure, electron density peaks were located that were believed to be highly disordered solvent molecules (possibly acetonitrile). Attempts to model the solvent molecule were not successful. The SQUEEZE option in PLATON (Spek, A. L. (2009) one molecule of acetonitrile per asymmetric unit. The density, the F(000) value, the molecular weight and the formula are given taking into account the results obtained with the SQUEEZE option in PLATON.

catena-Poly[[[iodidocopper(I)]-{µ-N-[(pyridin-2-yl-κN)methylidene]pyridin-3-amine-κ 2 N 3 :N 1 }] acetonitrile monosolvate]
Crystal data [CuI(C 11  where P = (F o 2 + 2F c 2 )/3 (Δ/σ) max = 0.002 Δρ max = 1.39 e Å −3 Δρ min = −1.24 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.