Bis(1,10-phenanthroline-κ2 N,N′)(sulfato-κ2 O,O′)nickel(II) propane-1,3-diol solvate

In the structure of the title compound, [Ni(SO4)(C12H8N2)2]·C3H8O2, the NiII ion (site symmetry 2) is six-coordinated in a distorted octahedral manner by four N atoms from two chelating 1,10-phenanthroline (phen) ligands and two O atoms from a bidentate sulfate ligand (2 symmetry). The dihedral angle between the two chelating NCCN groups is 80.9 (1)°. The central C atom of the propane-1,3-diol solvent molecule is likewise located on a twofold rotation axis. In the crystal structure, the [Ni(SO4)(C12H8N2)2] and C3H8O2 entities are connected through intermolecular O—H⋯O hydrogen bonding.

In the structure of the title compound, [Ni(SO 4 )(C 12 H 8 N 2 ) 2 ]Á-C 3 H 8 O 2 , the Ni II ion (site symmetry 2) is six-coordinated in a distorted octahedral manner by four N atoms from two chelating 1,10-phenanthroline (phen) ligands and two O atoms from a bidentate sulfate ligand (2 symmetry). The dihedral angle between the two chelating NCCN groups is 80.9 (1) . The central C atom of the propane-1,3-diol solvent molecule is likewise located on a twofold rotation axis. In the crystal structure, the [Ni(SO 4 )(C 12 H 8 N 2 ) 2 ] and C 3 H 8 O 2 entities are connected through intermolecular O-HÁ Á ÁO hydrogen bonding.

Comment
Many N containing ligands, such as 1,10-phenanthroline, 4,4'-bipyridine and 2,2'-bipyridine have been widely applied in constructing coordination polymers as auxiliary ligands (Zhang et al., 1999;Blake et al., 2007;Wang et al., 2007). The (1)°, which is much larger than that found in the structure of (IV), 71.0°. The Ni II , the S and the central C atom of the propane-1,3-diol solvent molecule lie on a twofold rotation axis. Selected bond lengths and angles are compiled in Table 1 and intermolecular hydrogen bonding in Table 2, respectively.
In the title complex, the geometry of the phen and sulfate ligands is in good agreement with those of the previously  7H 2 O, 2.0 ml propane-1,3-diol and 1.0 ml water were mixed and placed in a thick Pyrex tube, which was sealed and heated to 413 K for 96 h. Blue block-shaped crystals of (I) were obtained after the reaction time.

Refinement
The H atoms of phen were positioned geometrically and allowed to ride on their parent atoms, with C-H distances of 0.93 Å and U iso (H) = 1.2U eq (C). The other H atoms were placed in geometrically idealized positions and refined as riding atoms,

Special details
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 Rfactors(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.