catena-Poly[[copper(I)-μ-2,6-bis[4-(pyridin-2-yl)thiazol-2-yl]pyridine] hexafluoridophosphate acetonitrile monosolvate] from single-crystal synchrotron data

The title complex, {[Cu(C21H13N5S2)]PF6·CH3CN}n, was formed immediately on adding together a methanol solution containing copper(I) ions and a methanol solution of 2,6-bis[4-(pyridin-2-yl)thiazol-2-yl]pyridine. Crystallographic studies of the complex reveal a coordination polymer with the ligand acting as a bis(bidentate) ligand with the pyridine N atom not coordinating a metal centre. The CuI atom is four-coordinate with approximately tetrahedral stereochemistry: the N4 donor set is provided by bipyridine-like moieties of the two heterocyclic ligands. Parallel chains of the coordination polymer run along the b-axis direction with the disordered (0.50:0.50 occupancy ratio) PF6 − anions and acetonitrile solvent molecules located between the chains.

The title complex, {[Cu(C 21 H 13 N 5 S 2 )]PF 6 ÁCH 3 CN} n , was formed immediately on adding together a methanol solution containing copper(I) ions and a methanol solution of 2,6-bis[4-(pyridin-2-yl)thiazol-2-yl]pyridine. Crystallographic studies of the complex reveal a coordination polymer with the ligand acting as a bis(bidentate) ligand with the pyridine N atom not coordinating a metal centre. The Cu I atom is four-coordinate with approximately tetrahedral stereochemistry: the N 4 donor set is provided by bipyridine-like moieties of the two heterocyclic ligands. Parallel chains of the coordination polymer run along the b-axis direction with the disordered (0.50:0.50 occupancy ratio) PF 6 À anions and acetonitrile solvent molecules located between the chains.

Related literature
For a related complex, see: Baker & Matthews (1999).

Experimental
Crystal data [Cu(C 21   bonds. This indicates a slightly stronger interaction of the metal atom with the pyridinyl moiety, in line with base strength. A single chain of the coordination polymer, thus created, is depicted in Fig. 2 and packing of these chains that include PF 6anions and solvent molecules of acetonitriles are shown in Fig. 3.

Refinement
All the H-atoms were fixed stereochemically and included in the refinement using riding model option in SHELXL97.
The PF6 anion was found to exhibit orientational disorder, which was modelled over two positions.
H atoms were positioned geometrically with C-H = 0.93 -0.96 Å. U iso (H) values were set at 1.2U eq (aromatic) or 1.5U eq of the parent atom (methyl group).

Computing details
Data   Packing of coordination polymers viewed down c axis that includes PF6 anions (disorder omitted for clarity) and solvent molecules (acetonitrile).

catena-Poly[[copper(I)-µ-2,6-bis[4-(pyridin-2-yl)thiazol-2-yl
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 Occ.