Diaqua­bis­{3-[4-(1H-imidazol-1-yl)phenyl]-5-(pyridin-2-yl-κN)-1H-1,2,4-triazol-1-ido-κN 1}zinc

You-Song Wang; Guang-Mei Qiu; Cui-Juan Wang

doi:10.1107/S1600536812035428

. 2012 Aug 23;68(Pt 9):m1182–m1183. doi: 10.1107/S1600536812035428

Diaquabis{3-[4-(1H-imidazol-1-yl)phenyl]-5-(pyridin-2-yl-κN)-1H-1,2,4-triazol-1-ido-κN ¹}zinc

You-Song Wang ^a, Guang-Mei Qiu ^a, Cui-Juan Wang ^a,^*

PMCID: PMC3435604 PMID: 22969477

Abstract

The centrosymmetric molecule of the title compound, [Zn(C₁₆H₁₁N₆)₂(H₂O)₂], contains one Zn²⁺ ion located on a center of symmetry, two 3-[4-(1H-imidazol-1-yl)phenyl]-5-(pyridin-2-yl)-1H-1,2,4-triazol-1-ide (Ippyt) ligands and two coordinating water molecules. The Zn^II ion is six-coordinated in a distorted octahedral coordination geometry by four N atoms from two Ippyt ligands and by two O atoms from two water molecules. Adjacent units are interconnected though O—H⋯N hydrogen bonds, forming a three-dimensional network.

Related literature

For similar structures, see: Braga et al. (2005 ▶); Lin et al. (2010 ▶); Faulmann et al. (1990 ▶); Han et al. (2005 ▶); Xue et al. (2009 ▶).

Experimental

Crystal data

[Zn(C₁₆H₁₁N₆)₂(H₂O)₂]
M _r = 676.04
Monoclinic,
a = 12.6481 (9) Å
b = 11.6659 (6) Å
c = 10.4922 (7) Å
β = 105.891 (7)°
V = 1488.98 (16) Å³
Z = 2
Mo Kα radiation
μ = 0.88 mm⁻¹
T = 293 K
0.03 × 0.03 × 0.02 mm

Data collection

Bruker SMART diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T _min = 0.974, T _max = 0.983
4938 measured reflections
2626 independent reflections
1724 reflections with I > 2σ(I)
R _int = 0.048

Refinement

R[F ² > 2σ(F ²)] = 0.049
wR(F ²) = 0.109
S = 1.02
2626 reflections
214 parameters
H-atom parameters constrained
Δρ_max = 0.23 e Å⁻³
Δρ_min = −0.29 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: DIAMOND (Brandenburg, 2005 ▶); software used to prepare material for publication: SHELXTL (Sheldrick, 2008 ▶).

Supplementary Material

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536812035428/br2206sup1.cif

e-68-m1182-sup1.cif^{(17.2KB, cif)}

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812035428/br2206Isup2.hkl

e-68-m1182-Isup2.hkl^{(129KB, 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—H1⋯N6ⁱ	0.82	2.03	2.842 (4)	174
O1—H1B⋯N4ⁱⁱ	0.85	2.07	2.868 (4)	157

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

Acknowledgments

This work was supported by the Fundamental Research Funds for the Central Universities, P. R. China (No. SWJTU12CX048).

supplementary crystallographic information

Comment

The rational design and syntheses of metal-organic frameworks have been of increasing interest in the crystal engineering of coordination polymers owing to their ability to provide diverse assemblies with fascinating topological structures and material properties ( Han et al., 2005; Xue et al.,2009). The centrosymmetric unit of the title compound contains one Zn²⁺ion, two Ippyt ligands and two coordination water molecules. For a similar structure, see: Braga et al. (2005); Lin et al. (2010); Faulmann et al. (1990). Every Zn^II ion is six-coordinated in a distorted octahedral coordination geometry by four N atoms from two Ippyt ligands and by two O atoms from two coordination water molecules (Fig. 1). There are two kinds of hydrogen bonding interactions which are between the coordinated waters and the triazolyl nitrogen atoms, and between the coordinated waters and the imidazolyl nitrogen atoms, respectively. However, the construct units are connected by the hydrogen bonding interactions between oxygen/ imidazolyl nitrogen atoms and imidazolyl nitrogen/ oxygen atoms from adjacent units respectively. Thus, infinite one-dimensional ring-shaped chains are formed. And then N3 and N3' are further involved in forming another hydrogen bonding interactions with other neighbouring water oxygen atoms and thus connect the 1D supramolecular chains together to form the two-dimensional supramolecular architecture in the a,c plane. And finally the structures are interlinked alternately by different hydrogen bonding interactions and finally result in the three-dimensional supramolecular network architectures.(Fig.2).

Experimental

A mixture of Zn(NO₃)₂.6H₂O (0.02 mmol), Ippyt (0.02 mmol), H2O (8 ml) was sealed in 25ml Teflon-lined stainless steel reactor, which was heated to 413 K for 5d and was subsequently cooled slowly to room temperature. Colourless block-shaped crystals were collected in 47% yield based on Zn.