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

In the title compound, [Zn(SO4)(C12H8N2)2]·C3H8O2, the Zn2+ ion (site symmetry 2) is coordinated by two chelating 1,10-phenanthroline ligands and an O,O′-bidentate sulfate ion (S site symmetry 2), resulting in a distorted cis-ZnO2N4 octahedral geometry for the metal ion. The complete propane-1,3-diol molecule is generated by crystallographic twofold symmetry and two O—H⋯O hydrogen bonds are formed with the uncoordinated O atoms of the sulfate group.

In the title compound, [Zn(SO 4 )(C 12 H 8 N 2 ) 2 ]ÁC 3 H 8 O 2 , the Zn 2+ ion (site symmetry 2) is coordinated by two chelating 1,10-phenanthroline ligands and an O,O 0 -bidentate sulfate ion (S site symmetry 2), resulting in a distorted cis-ZnO 2 N 4 octahedral geometry for the metal ion. The complete propane-1,3-diol molecule is generated by crystallographic twofold symmetry and two O-HÁ Á ÁO hydrogen bonds are formed with the uncoordinated O atoms of the sulfate group.

Related literature
For related structures and background references, see: Zhong (2010a,b).

Experimental
Crystal data [Zn(SO 4
In this study, the structure of Zn II complexe with bidentate-chelating sulfate ligand, viz. [ZnSO 4 (phen) 2 ].C 3 H 8 O 2 , has been characterized. each Zn II metal ion is six-coordinated in a distorted octahedral manner by four N atoms from two chelating phen ligands and two O atoms from a bidentate-chelating sulfate ligand. The formula unit lies on a twofold rotation axis [symmetry code: -x, y, -z + 1/2] passes through the Zn II and S atoms, and also through the central carbon of the propane-1,3-diol solvent molecule, in C/2c . Around the twofold axis two planar phen ligands are arranged in a propeller manner.
Intermolecular O-H···O hydrogen bonds help to further stabilize the crystal structure(see Fig. 1). Selected coordination bond distances and angles in Table 1 and intermolecular hydrogen bond see Table 2.
We discuss the title complexe and compare it with the previously reported compound [ZnSO 4 (C 10 H 8 N 2 ) 2 ].C 2 H 6 O 2 , (II) (C 10 H 8 N 2 is 2,2'-bipyridine; Zhong, 2010b). In (I), the Zn II metal ions has an octahedral coordinaiton environment is in good agreement with that observed in ( Experimental 0.2 mmol phen, 0.1 mmol melamine, 0.1 mmol ZnO 4 .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. After cooling, colorless blocks of (I) were obtained.

Refinement
The H atoms of phen were positioned geometrically and allowed to ride on their parent atoms, with C-H = 0.93 Å and U iso (H) = 1.2U eq (C). The H atoms of central carbon of propane-1,3-diol were located in difference Fourier syntheses and were freely refined [C-H = 0.97 Å] and U iso (H) = 1.2U eq (C), whereas other H atoms were placed in geometrically idealized positions and refined as riding atoms, with C-H = 0.97 Å and O-H = 0.82 Å; U iso (H) = 1.2U eq (C) and 1.5U eq (O).
supplementary materials sup-2 Figures Fig. 1. The molecular structure of (I) with displacement ellipsoids drawn at the 50% probability level. The dashed lines represent O-H···O interactions. Unlabeled atoms are related to the labelled atoms by the symmetry operator(-x, y, -z + 1/2).

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.