Aqua­bis­(benzoato-κO)(1,10-phenanthroline-κ2 N,N′)zinc(II)

Ji-Zhong Liu; Zhong Zhang; Zhan-Wang Shi; Peng Gao

doi:10.1107/S1600536810049639

. 2010 Dec 4;67(Pt 1):m30. doi: 10.1107/S1600536810049639

Aquabis(benzoato-κO)(1,10-phenanthroline-κ² N,N′)zinc(II)

Ji-Zhong Liu ^a, Zhong Zhang ^a, Zhan-Wang Shi ^a,^*, Peng Gao ^a

PMCID: PMC3050171 PMID: 21522554

Abstract

The Zn atom in the title compound, [Zn(C₇H₅O₂)₂(C₁₂H₈N₂)(H₂O)], is five-coordinate in a distorted trigonal–bipyramidal coordination environment involving two O atoms of two monodentate benzoates, two N atoms of a 1,10-phenanthroline molecule and one O atom of a water molecule. The axial positions are occupied by a carboxylate O atom from the benzoate ligand and an N atom from the 1,10-phenanthroline ligand [N—Zn—O = 146.90 (7)°]. The water molecule forms an intramolecular O—H⋯O hydrogen bond; an intermolecular O—H⋯O hydrogen bond gives rise to a dimer.

Related literature

For a related structure, see: Necefoglu et al. (2001 ▶).

Experimental

Crystal data

[Zn(C₇H₅O₂)₂(C₁₂H₈N₂)(H₂O)]
M _r = 505.81
Monoclinic,
a = 10.635 (5) Å
b = 21.073 (10) Å
c = 11.197 (5) Å
β = 116.647 (5)°
V = 2243.0 (18) Å³
Z = 4
Mo Kα radiation
μ = 1.14 mm⁻¹
T = 293 K
0.22 × 0.20 × 0.18 mm

Data collection

Bruker SMART diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T _min = 0.779, T _max = 0.815
12067 measured reflections
3992 independent reflections
3424 reflections with I > 2σ(I)
R _int = 0.026

Refinement

R[F ² > 2σ(F ²)] = 0.028
wR(F ²) = 0.077
S = 1.03
3992 reflections
309 parameters
180 restraints
H-atom parameters constrained
Δρ_max = 0.27 e Å⁻³
Δρ_min = −0.36 e Å⁻³

Data collection: SMART (Bruker, 1999 ▶); cell refinement: SAINT (Bruker, 1999 ▶); 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 I, global. DOI: 10.1107/S1600536810049639/ng5072sup1.cif

e-67-00m30-sup1.cif^{(20.4KB, cif)}

Structure factors: contains datablocks I. DOI: 10.1107/S1600536810049639/ng5072Isup2.hkl

e-67-00m30-Isup2.hkl^{(195.7KB, 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
O5—H5A⋯O2	0.89	1.78	2.616 (2)	154
O5—H5B⋯O4ⁱ	0.89	1.91	2.797 (2)	174

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Symmetry code: (i) Inline graphic .

supplementary crystallographic information

Comment

In the present study, we report the synthesis and crystal structure of the title complex (I). The biological activity of (I) against common bacterial strains is to be investigated. Selected geometric parameters are listed in Table 1. As shown in Fig. 1, (I) is a mononuclear neutral zinc(II) complex in which the carboxylate group exhibits a monodentate coordination mode. By contrast, in the mononuclear zinc complex of diaquabis (benzoato)zinc(II), each carboxylate ligand forms a primary and a secondary Zn—O bond (Necefoglu et al., 2001). The Zn ion in (I) is coordinated by two O atoms from two monodentate benzoate ligands (O1 and O3), two N atoms from the 1,10-phenanthroline ligand (N1 and N2) and one O atom from the water molecule (O5), and exhibits distorted trigonal-bipyramidal coordination. The trigonal base plane is defined by atoms N1, O1 and O5, and atoms O3 and N2 occupy the axial positions [O3—Zn—N2 =146.91 (5)°]. A strong intermolecular hydrogen bond exists, involving uncoordinated atom O4 of the carboxylate group as an acceptor and atom O5 as a donor (Table 2), resulting in the formation of a dimer (Fig. 2). There is also an intramolecular hydrogen bond between the other H atom of the water molecule and uncoordinated atom O2 of the other carboxylate group (Table 2).

Experimental

C₄H₆ZnO₄.2H₂O(0.2195 g,1 mmol), benzoic acid(0.2442 g,2 mmol), NaOH(0.08 g;2 mmol),1,10-phenanthroline (0.1802 g,1 mmol) were added to a mixture of water (15 ml) and ethanol (10 ml). The resulting mixture was stirred at 70 for 4 h and fltered off. The filtrate was allowed to stand at room temperature and slow evaporation afforded colorless block crystals of the complex(Yield 65%).Elemental analysis: found C,61.69;H,3.98;N,5.57;calc for C₂₆H₂₀N₂O₅Zn:C,61.73; H,3.99;N,5.54(%).