Aqua­bis­(5-butyl­pyridine-2-carboxyl­ato)zinc monohydrate

Yi-Wen Tao; Yun Wang

doi:10.1107/S1600536811021623

. 2011 Jun 11;67(Pt 7):m908. doi: 10.1107/S1600536811021623

Aquabis(5-butylpyridine-2-carboxylato)zinc monohydrate

Yi-Wen Tao ^a, Yun Wang ^b,^*

PMCID: PMC3151896 PMID: 21836894

Abstract

In the title complex, [Zn(C₁₀H₁₂NO₂)₂(H₂O)]·H₂O, the Zn^II ion is coordinated by two N and two O atoms from two 5-n-butylpyridine-2-carboxylato ligands and one O atom from a water molecule in a distorted square-pyramidal geometry. In the crystal, intermolecular O—H⋯O hydrogen bonds link molecules into a two-dimensional supramolecular structure parallel to (001).

Related literature

For related structures, see: Pons et al. (2004 ▶); Yoshikawa et al. (2002 ▶); Qin et al. (2007 ▶); He et al. (2007 ▶).

Experimental

Crystal data

[Zn(C₂₀H₁₂NO₂)₂(H₂O)]·H₂O
M _r = 457.81
Triclinic,
a = 9.6949 (13) Å
b = 10.0054 (14) Å
c = 11.9249 (17) Å
α = 97.799 (2)°
β = 91.533 (2)°
γ = 113.464 (2)°
V = 1047.1 (3) Å³
Z = 2
Mo Kα radiation
μ = 1.21 mm⁻¹
T = 293 K
0.48 × 0.42 × 0.15 mm

Data collection

Bruker APEXII CCD area-detector diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 2008a ▶) T _min = 0.594, T _max = 0.839
7770 measured reflections
3847 independent reflections
3410 reflections with I > 2σ(I)
R _int = 0.017

Refinement

R[F ² > 2σ(F ²)] = 0.027
wR(F ²) = 0.075
S = 1.06
3847 reflections
264 parameters
H-atom parameters constrained
Δρ_max = 0.47 e Å⁻³
Δρ_min = −0.29 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, 2008b ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008b ▶); molecular graphics: SHELXTL (Sheldrick, 2008b ▶); software used to prepare material for publication: SHELXTL.

Supplementary Material

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536811021623/hg5046sup1.cif

e-67-0m908-sup1.cif^{(22.7KB, cif)}

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811021623/hg5046Isup2.hkl

e-67-0m908-Isup2.hkl^{(188.6KB, 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
O2W—H2B⋯O4	0.85	1.94	2.780 (2)	172
O2W—H2A⋯O4ⁱ	0.85	2.02	2.849 (2)	165
O1W—H1B⋯O2Wⁱⁱ	0.84	1.80	2.638 (2)	175
O1W—H1A⋯O2ⁱⁱⁱ	0.85	1.79	2.636 (2)	174

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

Acknowledgments

This work was supported by the Guangzhou Science and Technology Projects Fund (2010Y1-C371), the Guangzhou Municipal Bureau of Education Projects Fund (10 A168) and the doctoral startup fund of Guangzhou Medical College (2008 C25).

supplementary crystallographic information

Comment

As known for a long time, pyridine-2-carboxylato ion and its derivatives are good chelating ligands for many transition metals(Pons, et al., 2004; Yoshikawa, et al., 2002; Qin et al., 2007; He et al., 2007). Here, we report a new zinc complex based on 5-n-butylpyridine-2-carboxylate.

The crystal structure of the title compound,(I), is shown in Fig. 1. The coordination sphere of the Zn^II ion should be described as a distorted square-pyramidal, in which the four basal positions are occupied by two N atoms and two O atoms from two 5-n-butylpyridine-2-carboxylato ligands, and the fifth apical site is occupied by the O atom of the coordinated solvent water molecule. The Zn(II) ion is out of the plane formed by N₂O₂ unit 0.504 (8)Å towards the Zn—O_water bond. The average Zn—N, Zn—O_ligand, and the Zn—O_water are 2.094, 2.043, and 2.044Å, respectively, in agreement with the corresponding distances found in other Zn complexes containing similar ligands (Qin et al., 2007; He et al., 2007). It was noting that the title complex was linked into a two-dimensional supermolecular structure under the help of the intermolecular O—H···O hydrogen bonds interactions.

Experimental

The title complex was prepared by the addition of a stiochiometric amount to zinc acetate dehydrate (0.054 mmol) to a hot aqueous solution (5 ml) of fusaric acid (30 mmol) which was extracted from the endophytic fungus phomopsis sp. from the mangrove tree on the South China Sea coast. The resulting solution was filtered, and colorless crystals were obtained by slow evaporation of a methanol-water solution (90:10 v/v) at room temperature over several days.