Aqua­chloridobis[5-(2-pyrid­yl)-1H-tetra­zolato-κN 1]iron(III)

Bo Wang

doi:10.1107/S160053680902443X

. 2009 Jul 1;65(Pt 8):m861. doi: 10.1107/S160053680902443X

Aquachloridobis[5-(2-pyridyl)-1H-tetrazolato-κN ¹]iron(III)

Bo Wang ^a,^*

PMCID: PMC2977327 PMID: 21583329

Abstract

The title compound, [Fe(C₆H₄N₅)₂Cl(H₂O)], was synthesized by hydrothermal reaction of FeCl₃ with 2-(1H-tetrazol-5-yl)pyridine. The iron(III) metal centre exhibits a distorted octahedral coordination geometry provided by four N atoms from two bidentate organic ligands, one water O atom and one chloride anion. The pyridine and tetrazole rings are nearly coplanar [dihedral angles = 4.32 (15) and 5.04 (14)°]. In the crystal structure, intermolecular O—H⋯N hydrogen bonds link the complex molecules into a two-dimensional network parallel to (100).

Related literature

For physical properties such as permittivity, fluorescence, magnetism and optical properties of metal-organic coordination compounds, see: Fu et al. (2007 ▶); Huang et al. (1999 ▶); Liu et al. (1999 ▶); Xie et al. (2003 ▶); Zhang et al. (2000 ▶, 2001 ▶). For the structure of a related tetrazole compound, see: Fu et al. (2008 ▶).

Experimental

Crystal data

[Fe(C₆H₄N₅)₂Cl(H₂O)]
M _r = 401.60
Monoclinic,
a = 17.072 (3) Å
b = 7.1905 (14) Å
c = 14.292 (3) Å
β = 113.85 (3)°
V = 1604.6 (7) Å³
Z = 4
Mo Kα radiation
μ = 1.13 mm⁻¹
T = 298 K
0.15 × 0.10 × 0.10 mm

Data collection

Rigaku Mercury2 diffractometer
Absorption correction: multi-scan (CrystalClear; Rigaku, 2005 ▶) T _min = 0.867, T _max = 0.894
15693 measured reflections
3678 independent reflections
3226 reflections with I > 2σ(I)
R _int = 0.040

Refinement

R[F ² > 2σ(F ²)] = 0.034
wR(F ²) = 0.080
S = 1.13
3678 reflections
226 parameters
H-atom parameters constrained
Δρ_max = 0.33 e Å⁻³
Δρ_min = −0.37 e Å⁻³

Data collection: CrystalClear (Rigaku, 2005 ▶); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL/PC (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL/PC.

Supplementary Material

Crystal structure: contains datablocks I, global. DOI: 10.1107/S160053680902443X/rz2339sup1.cif

e-65-0m861-sup1.cif^{(17.1KB, cif)}

Structure factors: contains datablocks I. DOI: 10.1107/S160053680902443X/rz2339Isup2.hkl

e-65-0m861-Isup2.hkl^{(180.3KB, 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
O1W—H1WA⋯N4ⁱ	0.98	1.67	2.652 (2)	178
O1W—H1WB⋯N9ⁱⁱ	0.82	1.80	2.626 (2)	176

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

Acknowledgments

This work was supported by a start-up grant from Southeast University to Professor Ren-Gen Xiong.

supplementary crystallographic information

Comment

The construction of metal-organic coordination compounds has attracted much attention owing to their potential propertiess, such as permittivity, fluorescence, magnetism and optical properties. (Fu et al., 2007; Huang et al., 1999; Liu et al., 1999; Xie et al., 2003; Zhang et al.,2001; Zhang et al.,2000). Tetrazole compounds are a class of excellent ligands for the construction of novel metal-organic frameworks, because of their various coordination modes. (Fu et al., 2008). Herein the crystal structure of the title compound is reported.

In the title compound (Fig. 1), the distorted octahedral coordination geometry around the iron(III) metal centre is provided by four N atoms from two bidentate 2-(1H-tetrazol-5-yl)pyridine ligands, one water O atom and one chloride ion. The pyridine and tetrazole rings are nearly coplanar and only twisted by a dihedral angle of 4.32 (15) and 5.04 (14)°. The geometric parameters of the tetrazole rings are comparable to those observed in a related molecule (Fu et al., 2008). The water molecules are involved in intermolecular O—H···N hydrogen bonds (Table 1) generating a two-dimensional network (Fig. 2).

Experimental

A mixture of 2-(1H-tetrazol-5-yl)pyridine (0.2 mmol), FeCl₃ (0.1 mmol), distilled water (1 ml) and a few drops of ethanol sealed in a glass tube was heated at 85 °C. Colourless block crystals suitable for X-ray analysis were obtained after 10 days.