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

Ying Wang; Chang-Fu Zhuang

doi:10.1107/S160053681101405X

. 2011 Apr 29;67(Pt 5):m633. doi: 10.1107/S160053681101405X

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

Ying Wang ^a, Chang-Fu Zhuang ^a,^*

PMCID: PMC3089118 PMID: 21754341

Abstract

In the title compound, [Fe(SO₄)(C₁₀H₇N₃S)₂(H₂O)], the Fe^II 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.

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 ▶).

Experimental

Crystal data

[Fe(SO₄)(C₁₀H₇N₃S)₂(H₂O)]
M _r = 572.32
Monoclinic,
a = 12.7401 (6) Å
b = 9.7095 (3) Å
c = 18.4622 (7) Å
β = 93.518 (2)°
V = 2279.47 (15) Å³
Z = 4
Mo Kα radiation
μ = 0.98 mm⁻¹
T = 293 K
0.22 × 0.20 × 0.17 mm

Data collection

Bruker SMART CCD diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 1997 ▶) T _min = 0.805, T _max = 0.846
16163 measured reflections
5632 independent reflections
4071 reflections with I > 2σ(I)
R _int = 0.072

Refinement

R[F ² > 2σ(F ²)] = 0.041
wR(F ²) = 0.114
S = 1.03
5632 reflections
316 parameters
H-atom parameters constrained
Δρ_max = 1.03 e Å⁻³
Δρ_min = −0.39 e Å⁻³

Data collection: SMART (Bruker, 1997 ▶); cell refinement: SAINT (Bruker, 1997 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL.

Supplementary Material

Crystal structure: contains datablocks global, I. DOI: 10.1107/S160053681101405X/nc2220sup1.cif

e-67-0m633-sup1.cif^{(24.7KB, cif)}

Structure factors: contains datablocks I. DOI: 10.1107/S160053681101405X/nc2220Isup2.hkl

e-67-0m633-Isup2.hkl^{(275.8KB, hkl)}

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

Table 1. Hydrogen-bond geometry (Å, °).

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1—H1C⋯O3ⁱ	0.75	2.01	2.742 (3)	163
O1—H1B⋯O4	0.83	1.90	2.688 (3)	157
N1—H1⋯O4ⁱⁱ	0.86	1.92	2.764 (3)	165
N6—H6⋯O5ⁱⁱⁱ	0.86	1.90	2.712 (3)	156

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Symmetry codes: (i) Inline graphic ; (ii) ; (iii) .

Acknowledgments

This work was supported by the Key Foundation of Southwest Forestry University (grant No. 111030).

supplementary crystallographic information

Comment

Coordination compounds have been extensively studied because of their interesting topologies and potential applications (Eddaoudi et al., 2002). In our own investigations in this field we are interested in compounds based on Thiabendazole, (2-(4'-thiazolyl)-benzimidazole, TBZH) as ligand. Several complexes based on this ligand have been spectrsocopically characterized (Devereux et al., 2007) and only a few compounds have been structurally characterized.

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

FeSO₄7H₂O (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).