Tetra­aqua­bis­[5-(3-pyrid­yl)tetra­zolido-κN 5]zinc(II) tetra­hydrate

Yi-Qiang Mu; Jun Zhao; Cai Li

doi:10.1107/S1600536810048464

. 2010 Nov 27;66(Pt 12):m1667. doi: 10.1107/S1600536810048464

Tetraaquabis[5-(3-pyridyl)tetrazolido-κN ⁵]zinc(II) tetrahydrate

Yi-Qiang Mu ^a, Jun Zhao ^a,^*, Cai Li ^a

PMCID: PMC3011773 PMID: 21589327

Abstract

The title compound, [Zn(C₆H₄N₅)₂(H₂O)₄]·4H₂O, was synthesized by the hydrothermal reaction of Zn(CH₃COO)₂·2H₂O with 3-(2H-tetrazol-5-yl)pyridine. The Zn^II ion is located on an inversion center and is coordinated by two pyridine N atoms from two 5-(3-pyridyl)tetrazolide ligands and four coordinated water molecules in a slightly distorted octahedral geometry. The dihedral angle between the pyridine and tetrazole rings is 9.920 (7)°. In the crystal, molecules are linked into a three-dimensional network by intermolecular O—H⋯O and O—H⋯N hydrogen bonds involving the tetrazole group N atoms, the aqua ligands and solvent water molecules.

Related literature

For background to 5-(3-pyridyl)tetrazolate complexes, see: Xiong et al. (2002 ▶); Wang et al. (2005 ▶). For a related structure, see: Zhang et al. (2006 ▶). For hydrogen-bond motifs, see: Bernstein et al. (1995 ▶).

Experimental

Crystal data

[Zn(C₆H₄N₅)₂(H₂O)₄]·4H₂O
M _r = 501.78
Triclinic,
a = 8.0930 (13) Å
b = 8.5836 (14) Å
c = 8.7082 (14) Å
α = 85.942 (2)°
β = 65.075 (2)°
γ = 72.369 (2)°
V = 521.69 (15) Å³
Z = 1
Mo Kα radiation
μ = 1.24 mm⁻¹
T = 296 K
0.35 × 0.23 × 0.18 mm

Data collection

Bruker SMART CCD diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T _min = 0.717, T _max = 0.800
2640 measured reflections
1814 independent reflections
1788 reflections with I > 2σ(I)
R _int = 0.018

Refinement

R[F ² > 2σ(F ²)] = 0.026
wR(F ²) = 0.071
S = 1.00
1814 reflections
142 parameters
H-atom parameters constrained
Δρ_max = 0.25 e Å⁻³
Δρ_min = −0.48 e Å⁻³

Data collection: SMART (Bruker, 2007) ▶; cell refinement: SAINT (Bruker, 2007) ▶; 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 ▶) and DIAMOND (Brandenburg, 1999 ▶); software used to prepare material for publication: SHELXTL.

Supplementary Material

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536810048464/lh5162sup1.cif

e-66-m1667-sup1.cif^{(17.2KB, cif)}

Structure factors: contains datablocks I. DOI: 10.1107/S1600536810048464/lh5162Isup2.hkl

e-66-m1667-Isup2.hkl^{(89.3KB, 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
O1—H1A⋯O3ⁱ	0.85	2.02	2.848 (2)	165
O1—H1B⋯O3ⁱⁱ	0.85	1.97	2.813 (2)	171
O2—H2A⋯N5ⁱⁱⁱ	0.85	1.89	2.733 (2)	171
O2—H2B⋯O4^iv	0.85	1.92	2.768 (2)	177
O3—H3B⋯O4^v	0.85	1.97	2.811 (2)	173
O3—H3A⋯N2ⁱⁱ	0.85	1.96	2.792 (2)	167
O4—H4A⋯N4ⁱⁱ	0.85	1.99	2.838 (2)	175
O4—H4B⋯N3^vi	0.85	2.02	2.870 (2)	180

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

Acknowledgments

This work was supported financially by the Important Project of Hubei Provincial Education Office (Q20101203).

supplementary crystallographic information

Comment

Nowadays much attention is focused on the design and synthesis of functional materials based on metal-organic coordination polymers due to their intriguing topological structures and tremendous range of potential applications. Tetrazole compounds are a class of excellent ligands for construction of novel metal-organic frameworks and for the medical applications, because of their various coordination modes (Xiong et al., 2002; Wang et al., 2005; Zhang et al., 2006). We report herein the crystal structure of the title compound. The asymmetric unit contains one half of a Zn^IIion, one 5-(3-pyridyl)tetrazolide (3-ptz) ligand, two coordinated water and two solvent water molecules. The Zn^IIion is in a slightly distorted octahedral geometry surrounded by two N atoms from two 5-(3-pyridyl)tetrazolide ligands and four coordinated water molecules (Fig. 1). The dihedral angle between the pyridine and tetrazole rings is 9.920 (7)°. In the crystal, molecules are linked into a three-dimensional network by intermolecular O—H···O, O—H···N hydrogen bonds involving the tetrazole group N atoms, the aqua ligands and solvent water molecules (Fig. 2). The hydrogen bond network contains R²₄(10), R⁴₄(10) and R⁴₄(22) rings (Bernstein et al., 1995).

Experimental

A mixture of 3-(2H-tetrazol-5-yl)pyridine (0.2 mmol,0.0294 g), Zn(CH₃COO)₂.2H₂O (0.1 mmol, 0.0219 g), methanol (5 ml) and distilled water (10 ml) were sealed in a 25 ml Teflon-lined stainless steel reactor and heated at 393 K for three days, and then cooled slowly to 298 K at which time colorless crystals were obtained.