catena-Poly[[(5-carb­oxy-2H-1,2,3-triazole-4-carboxyl­ato-κ2 N 3,O 4)sodium]-di-μ-aqua-κ4 O:O]

Hai-Yan Liu; Li-Xin Liu; Jing-Quan Sha; Lian-Sheng Yu

doi:10.1107/S1600536810037384

. 2010 Sep 30;66(Pt 10):m1336–m1337. doi: 10.1107/S1600536810037384

catena-Poly[[(5-carboxy-2H-1,2,3-triazole-4-carboxylato-κ² N ³,O ⁴)sodium]-di-μ-aqua-κ⁴ O:O]

Hai-Yan Liu ^a, Li-Xin Liu ^a, Jing-Quan Sha ^a,^*, Lian-Sheng Yu ^a

PMCID: PMC2983283 PMID: 21587466

Abstract

In the title coordination polymer, [Na(C₄H₂N₃O₄)(H₂O)₂]_n, the Na^I atom is six-coordinated by one O atom and one N atom from a 2H-1,2,3-triazole-4-carboxy-5-carboxylate ligand and four O atoms from four water molecules, forming a distorted octahedal geometry. The Na^I atoms are bridged by water molecules into a chain structure along [100]. Intermolecular N—H⋯O, O—H⋯N and O—H⋯O hydrogen bonds connect the chains. An intramolecular O—H⋯O hydrogen bond between the carboxylate groups is observed.

Related literature

For general background to the design and synthesis of metal–organic frameworks (MOFs), see: Chen et al. (2009 ▶); Rosi et al. (2003 ▶); Su et al. (2004 ▶); Xiao et al. (2006 ▶). For the use of heterocyclic dicarboxylic acids in MOFs, see: Gao et al. (2006 ▶); Mukherjee et al. (2004 ▶); Shi et al. (2006 ▶); Sun et al. (2005 ▶). For metal complexes with 2H-1,2,3-triazole-4,5-dicarboxylic acid, see: Liu et al. (2008 ▶); Yue et al. (2008 ▶); Zheng et al. (2009 ▶).

Experimental

Crystal data

[Na(C₄H₂N₃O₄)(H₂O)₂]
M _r = 215.11
Monoclinic,
a = 6.8706 (9) Å
b = 10.6280 (13) Å
c = 11.5585 (14) Å
β = 95.647 (1)°
V = 839.91 (18) Å³
Z = 4
Mo Kα radiation
μ = 0.20 mm⁻¹
T = 293 K
0.23 × 0.22 × 0.18 mm

Data collection

Bruker APEX CCD diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T _min = 0.955, T _max = 0.965
4453 measured reflections
1658 independent reflections
1509 reflections with I > 2σ(I)
R _int = 0.026

Refinement

R[F ² > 2σ(F ²)] = 0.041
wR(F ²) = 0.102
S = 1.00
1658 reflections
148 parameters
4 restraints
H atoms treated by a mixture of independent and constrained refinement
Δρ_max = 0.47 e Å⁻³
Δρ_min = −0.59 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 Mercury (Macrae et al., 2006 ▶); software used to prepare material for publication: SHELXTL.

Supplementary Material

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536810037384/hy2351sup1.cif

e-66-m1336-sup1.cif^{(14.7KB, cif)}

Structure factors: contains datablocks I. DOI: 10.1107/S1600536810037384/hy2351Isup2.hkl

e-66-m1336-Isup2.hkl^{(81.5KB, 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
N2—H2⋯O2ⁱ	0.95 (2)	1.74 (2)	2.652 (2)	158 (2)
O3—H3⋯O1	0.82	1.65	2.468 (2)	177
O5—H5A⋯N3ⁱⁱ	0.85 (2)	2.15 (2)	2.949 (2)	155 (2)
O5—H5B⋯O3ⁱⁱⁱ	0.82 (2)	2.13 (2)	2.923 (2)	163 (2)
O6—H6A⋯O1ⁱ	0.84 (2)	2.07 (2)	2.902 (2)	173 (2)
O6—H6B⋯O4ⁱⁱⁱ	0.80 (2)	2.03 (2)	2.819 (2)	173 (2)

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

Acknowledgments

This work was supported financially by the National Natural Science Foundation (grant No. 20901031), the Natural Science Foundation (No. B200916) and the Education Ministry Key Teachers Foundation (1155 G53) of Heilongjiang Province and the Talent Training Fund of Jiamusi University (No. RC2009–034).

supplementary crystallographic information

Comment

Currently, there has been intense research effort on the design and synthesis of metal-organic frameworks (MOFs) owing to their intriguing variety of architectures and their tremendous potential applications in many fields (Chen et al., 2009; Rosi et al., 2003; Su et al., 2004; Xiao et al., 2006). As one kind of well known ligands, heterocyclic dicarboxylic acids have been used to prepare MOFs with multi-dimensional structures because of the hetero atoms may serve as potential coordinating sites (Gao et al., 2006; Mukherjee et al., 2004; Shi et al., 2006; Sun et al., 2005), such as 2H-1,2,3-triazole-4,5-dicarboxylic acid (H₂tda). The three triazole N atoms of H₂tda can coordinate to various metals (such as Mn, Cd and K), resulting in the formation of intriguing multi-dimensional structures with complicated topologies (Liu et al., 2008; Yue et al., 2008; Zheng et al., 2009).

In the title coordination polymer (Fig. 1), the Na^I atom is six-coordinated by one O atom and one N atom from one Htda ligand, and four O atoms from water molecules, with a slightly distorted octahedral geometry. Furthermore, the Na^I atoms are bridged by the water molecules, leading to a one-dimensional chain structure, as shown in Fig. 2. Intermolecular N—H···O, O—H···N and O—H···O hydrogen bonds connect the chains (Table 1).

Experimental

All chemicals were purchased from commercial sources and used without further purification. A mixture of H₂tda and NaOH in a molar ratio of 1:1 was dissolved in water. Colorless block crystals of the title compound were obtained by slow evaporation of the filtrate over a period of 3 d.