Aqua(sulfato-κO)bis[2-(1,3-thiazol-4-yl-κN)-1H-benzimidazole-κN 3]iron(II)

In the title compound, [Fe(SO4)(C10H7N3S)2(H2O)], the FeII cation is sixfold coordinated by four N atoms from two 2-(1,3-thiazol-4-yl)-1H-benzimidazole ligands, one water O atom and one O atom of the sulfate dianion within a slightly distorted octahedral geometry. The cations and anions are connected by N—H⋯O and O—H⋯O hydrogen bonds into layers in the ab plane.

In the title compound, [Fe(SO 4 )(C 10 H 7 N 3 S) 2 (H 2 O)], the Fe II cation is sixfold coordinated by four N atoms from two 2-(1,3thiazol-4-yl)-1H-benzimidazole ligands, one water O atom and one O atom of the sulfate dianion within a slightly distorted octahedral geometry. The cations and anions are connected by N-HÁ Á ÁO and O-HÁ Á ÁO hydrogen bonds into layers in the ab plane.

Related literature
For the spectroscopic properties of similar complexes, see: Devereux et al. (2007). For the importance and applications of coordination polymers, see: Eddaoudi et al. (2002).
In the crystal structure of the title compound the Fe cation is coordinated by one O atom of one sulfate dianion, one O atom of a coordinated water molecule and four N atoms of two symmetry equivalent TBZH ligands, within slightly distorted octahedra (Fig. 1). The Fe complex cations and the sulfate dianions are connected via O-H···N hydrogen bonding into layers that are located in the a-b-plane ( Fig. 2 and Table 1). Additional hydrogen bonds are also found between the water H atoms and the O atoms of the anions as well as the S atoms of the anions.

Experimental
FeSO 4 7H 2 O (0.279 g, 1 mmol), thiabenzole (0.402 g, 2 mmol), and 16 ml water were mixed with stirring followed by adjusting the pH value to 6.5. Then the mixture was sealed in a 25 ml Teflon-lined stainless steel reactor and heated at 433 K for 96 h to give brown crystals of the title complex after cooling which were dried in air (yield 17% based on Fe).

Refinement
The H atoms of C-H and N-H were generated geometrically (C-H = 0.93 Å, N-H = 0.86 Å) and refined as riding atoms, with U iso (H) = 1.2U eq (C,N). The O-H H atoms were located in difference map and were refined using a riding model with U iso (H) = 1.5U eq (O).

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 > 2sigma(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.