Diaqua­bis(2,2′-biimidazole)zinc(II) 4,4′-di­carboxybiphenyl-3,3′-di­carboxyl­ate

Jie Kang; Chang-Cang Huang; Zhi-Qing Jiang; Sheng Huang; Shuang-Lu Huang

doi:10.1107/S1600536809008022

. 2009 Mar 28;65(Pt 4):m452. doi: 10.1107/S1600536809008022

Diaquabis(2,2′-biimidazole)zinc(II) 4,4′-dicarboxybiphenyl-3,3′-dicarboxylate

Jie Kang ^a,^b,^*, Chang-Cang Huang ^b, Zhi-Qing Jiang ^a, Sheng Huang ^a, Shuang-Lu Huang ^a

PMCID: PMC2969031 PMID: 21582388

Abstract

In the title compound, [Zn(C₆H₆N₄)₂(H₂O)₂](C₁₆H₈O₈), the Zn^II atom, located on an inversion centre, is coordinated by two aqua and two bidentate biimidizole ligands, resulting in a slightly distorted octahedral ZnO₂N₄ geometry. The four N atoms from the two biimidizole ligands lie in the equatorial plane and the two aqua O atoms lie in the axial sites. The biphenyltetracarboxylate anion also lies on an inversion centre. The Zn^II complex cation and the anion are held together by N—H⋯O hydrogen bonds, forming a zigzag chain along [2 Inline graphic 1]. The chains are further connected by water molecules via O—H⋯O hydrogen bonds.

Related literature

For general background, see: Hagrman et al. (1999 ▶); Jia et al. (2007 ▶); Kortz et al. (2003 ▶).

Experimental

Crystal data

[Zn(C₆H₆N₄)₂(H₂O)₂](C₁₆H₈O₈)
M _r = 697.92
Triclinic,
a = 8.2133 (16) Å
b = 9.810 (2) Å
c = 10.498 (2) Å
α = 63.72 (3)°
β = 68.00 (3)°
γ = 83.85 (3)°
V = 701.4 (2) Å³
Z = 1
Mo Kα radiation
μ = 0.95 mm⁻¹
T = 293 K
0.12 × 0.10 × 0.08 mm

Data collection

Bruker APEXII CCD diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 2001 ▶) T _min = 0.894, T _max = 0.928
5074 measured reflections
2674 independent reflections
2579 reflections with I > 2σ(I)
R _int = 0.022

Refinement

R[F ² > 2σ(F ²)] = 0.036
wR(F ²) = 0.096
S = 1.00
2674 reflections
218 parameters
1 restraint
H atoms treated by a mixture of independent and constrained refinement
Δρ_max = 0.28 e Å⁻³
Δρ_min = −0.22 e Å⁻³

Data collection: APEX2 (Bruker, 2004 ▶); cell refinement: SAINT-Plus (Bruker, 2001 ▶); data reduction: SAINT-Plus; 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/S1600536809008022/is2385sup1.cif

e-65-0m452-sup1.cif^{(18KB, cif)}

Structure factors: contains datablocks I. DOI: 10.1107/S1600536809008022/is2385Isup2.hkl

e-65-0m452-Isup2.hkl^{(131.3KB, hkl)}

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

Table 1. Selected bond lengths (Å).

Zn1—O1W	2.135 (2)
Zn1—N3	2.1419 (18)
Zn1—N2	2.1625 (19)

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Table 2. Hydrogen-bond geometry (Å, °).

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N1—H1A⋯O1ⁱ	0.88	1.94	2.802 (3)	169
N4—H4A⋯O2ⁱ	0.90	1.89	2.791 (3)	176
O1W—H1W⋯O4ⁱⁱ	0.81	1.90	2.683 (2)	162
O1W—H2W⋯O2ⁱⁱⁱ	0.79	1.98	2.751 (3)	164
O3—H3A⋯O1	0.93 (3)	1.52 (3)	2.434 (3)	165 (4)

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

Acknowledgments

This work was supported by the Foundation of the Education Committee of Fujian Province (JA08103), and the Foundation of Daiichi Pharmaceutical (Beijing) Co, Ltd. (No. 06B004).

supplementary crystallographic information

Comment

Design and construction of metal-organic frameworks (MOFs) have attracted considerable attention in recent years, not only for their intriguing structural motifs but also for their potential applications in the areas of catalysis, separation, gas absorption, molecular recognition, nonlinear optics and magnetochemistry (Hagrman et al., 1999; Jia et al., 2007; Kortz et al., 2003). In this paper, we report the structure of the title compound, (I).

As shown in Fig. 1, the Zn^II atom (site symmetry 1) is bonded to two aqua and two bidentate biimidizole ligands, to result in a slightly distorted octahedral ZnO₂N₄ geometry for the central metal. The Zn^II atom lies on an inversion centre, as a consequence which the asymmetric unit comprises a half of the molecule. The four nitrogen atoms belonging to two biimidizole ligands lie in the equatorial plane and the two aqua oxygen atoms lie in the axial coordination sites. The bonds around Zn is listed in Table 1. The 3,3',4,4'-biphenyl tetracarboxylate acts as negative electron balance. With two kinds of hydrogen bonds of N4—H4A···O2 and N1—H1A···O1, a zigzag chain is formed. Furthermore, a 3-D frameworks is constructed with O1W—H2W···O2 and O1W—H1W···O4 along the c axis, shown in Fig. 2.

Experimental

All chemicals and Teflon-lined stainless steel autoclave were purchased from Jinan Henghua Sci. & Tec. Co. Ltd. A mixture of 3,3',4,4'-biphenyl tetracarboxylic acid (0.1 mmol), zinc(II) sulfate (0.1 mmol), and diimdazole (0.1 mmol) in 10 ml distilled water sealed in a 25 ml Teflon-lined stainless steel autoclave was kept at 433 K for three days. Colorless crystals suitable for X-ray were obtained.