Poly[μ-aqua-[μ-1,1′-(butane-1,4-di­yl)diimidazole]bis­(μ4-naphthalene-1,4-dicarboxyl­ato)dicadmium(II)]

Qun Xu; Wen-Zhi Zhang; Zhi-Qiang Chen

doi:10.1107/S1600536808037525

. 2008 Nov 20;64(Pt 12):m1562. doi: 10.1107/S1600536808037525

Poly[μ-aqua-[μ-1,1′-(butane-1,4-diyl)diimidazole]bis(μ₄-naphthalene-1,4-dicarboxylato)dicadmium(II)]

Qun Xu ^a, Wen-Zhi Zhang ^a,^*, Zhi-Qiang Chen ^a

PMCID: PMC2960000 PMID: 21581169

Abstract

In the title compound, [Cd₂(C₁₂H₆O₄)₂(C₁₀H₁₄N₄)(H₂O)]_n, the coordination polyhedron around each Cd^II ion is a distorted CdNO₅ octahedron. The water O atom has site symmetry 2 and the complete 1,1′-(butane-1,4-diyl)diimidazole (L) ligand is generated by inversion. The naphthalene-1,4-dicarboxylate and L ligands bridge the metal centres, forming a three-dimensional framework, which is consolidated by O—H⋯O hydrogen bonds.

Related literature

For background to metal–organic frameworks, see Ma et al. (2003 ▶); Yang et al. (2008 ▶).

Experimental

Crystal data

[Cd₂(C₁₂H₆O₄)₂(C₁₀H₁₄N₄)(H₂O)]
M _r = 861.40
Monoclinic,
a = 18.773 (2) Å
b = 14.9118 (19) Å
c = 14.2298 (18) Å
β = 127.3900 (10)°
V = 3165.0 (7) Å³
Z = 4
Mo Kα radiation
μ = 1.41 mm⁻¹
T = 293 (2) K
0.33 × 0.27 × 0.22 mm

Data collection

Bruker APEX CCD diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 1998 ▶) T _min = 0.691, T _max = 0.732
8715 measured reflections
3102 independent reflections
2809 reflections with I > 2σ(I)
R _int = 0.018

Refinement

R[F ² > 2σ(F ²)] = 0.022
wR(F ²) = 0.056
S = 1.06
3102 reflections
226 parameters
H atoms treated by a mixture of independent and constrained refinement
Δρ_max = 0.47 e Å⁻³
Δρ_min = −0.30 e Å⁻³

Data collection: SMART (Bruker, 1998 ▶); cell refinement: SAINT (Bruker, 1998 ▶); 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/S1600536808037525/hb2837sup1.cif

e-64-m1562-sup1.cif^{(18.3KB, cif)}

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808037525/hb2837Isup2.hkl

e-64-m1562-Isup2.hkl^{(149.2KB, hkl)}

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

Table 1. Selected bond lengths (Å).

Cd1—N1	2.264 (2)
Cd1—O2	2.2746 (17)
Cd1—O1ⁱ	2.2344 (17)
Cd1—O4ⁱⁱ	2.3096 (16)
Cd1—O4ⁱⁱⁱ	2.4847 (15)
Cd1—O1W	2.2995 (14)

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

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

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—HW11⋯O3ⁱⁱⁱ	0.76 (3)	1.80 (3)	2.549 (2)	169 (3)

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Symmetry code: (iii) Inline graphic .

Acknowledgments

The work was supported by the Program for Young Academic Backbone in Heilongjiang Provincial University (grant No. 1152G053)

supplementary crystallographic information

Comment

Currently, metal-organic frameworks are of great interest because of their interesting structures and potential applications. Up to now, some interesting interpenetrated or entangled metal-organic networks with bis(imidazole)-containing ligands have been documented (Yang et al., 2008). However, flexible ligands such as 1,1'-(butane-1,4-diyl)diimidazole (L) has not been well explored to date (Ma et al., 2003). In this work, we selected naphthalene-1,4-dicarboxylic acid (1,4-H₂ndc) and L as linkers in combination with a source of cadmium ions, generating a new coordination polymer, [Cd₂(1,4-ndc)₂(L)(H₂O)], (I), which is reported here.

In compound (I) each Cd^II atom is six-coordinated by one N atom from one L ligand, and five O atoms from four carboxylate oxygen atoms and one water molecule in a distorted octohedral coordination sphere (Fig. 1, Table 1). The water molecule O atom has site symmetry 2 and the L ligand is situated across an inversion centre. The two neighbouring Cd^II atoms are bridged by the carboxylate and water molecule to form a dimer. The dimers are further linked by the backbone of 1,4-ndc and L ligands to form a three-dimensional framework (Fig. 2). An O—H···O hydrogen bond (Table 2) helps to consolidate the packing.

Experimental

A mixture of 1,4-H₂ndc (0.5 mmol), L (0.5 mmol), NaOH (1 mmol) and CdCl₂^.2.5H₂O (0.5 mmol) was suspended in 14 ml of deionized water and sealed in a 20-ml Teflon-lined autoclave. Upon heating at 413 K for three days, the autoclave was slowly cooled to room temperature. The resulting colourless blocks of (I) were collected, washed with deionized water and dried.