Tetra­kis­(μ-3-meth­oxy­benzoato-κ2 O 1:O 1′)bis[acetonitrilecopper(II)]

Sanjib Kar; Antara Garai; Sukhen Bala; Chandra Shekhar Purohit

doi:10.1107/S1600536811012074

. 2011 Apr 7;67(Pt 5):m557. doi: 10.1107/S1600536811012074

Tetrakis(μ-3-methoxybenzoato-κ² O ¹:O ^1′)bis[acetonitrilecopper(II)]

Sanjib Kar ^a,^*, Antara Garai ^a, Sukhen Bala ^a, Chandra Shekhar Purohit ^a

PMCID: PMC3089301 PMID: 21754290

Abstract

The centrosymmetric binuclear Cu^II title complex, [Cu₂(C₈H₇O₃)₄(CH₃CN)₂], has a paddle-wheel-type structure [Cu—Cu distance = 2.6433 (3) Å]. Each Cu^II ion is coordinated by four O atoms from two 3-methoxybenzoate ligands and one acetonitrile N atom in a square-pyramidal geometry.

Related literature

For applications of binuclear copper(II) complexes bridged by four benzoic acid groups in a paddle-wheel arrangement in inorganic synthesis, catalysis, magnetism and medicinal chemistry, see: Ozarowski (2008 ▶); Kirchner & Fernando (1980 ▶); Inoue et al. (1968 ▶); Bergant et al. (1994 ▶). For crystal structures of similar complexes, see: Lah et al. (2001 ▶). For the preparation of similar complexes, see: Bernard et al. (1989 ▶).

Experimental

Crystal data

[Cu₂(C₈H₇O₃)₄(C₂H₃N)₂]
M _r = 813.73
Monoclinic,
a = 7.2117 (7) Å
b = 19.6502 (3) Å
c = 12.6186 (9) Å
β = 90.016 (9)°
V = 1788.2 (3) Å³
Z = 2
Mo Kα radiation
μ = 1.26 mm⁻¹
T = 293 K
0.25 × 0.22 × 0.08 mm

Data collection

Bruker SMART CCD area-detector diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 2007 ▶) T _min = 0.620, T _max = 0.746
43230 measured reflections
6872 independent reflections
4883 reflections with I > 2σ(I)
R _int = 0.036

Refinement

R[F ² > 2σ(F ²)] = 0.034
wR(F ²) = 0.101
S = 1.01
6872 reflections
238 parameters
H-atom parameters constrained
Δρ_max = 0.40 e Å⁻³
Δρ_min = −0.34 e Å⁻³

Data collection: SMART (Bruker, 2007 ▶); cell refinement: SAINT (Bruker, 2007 ▶); data reduction: SAINT; program(s) used to solve structure: SIR92 (Altomare, et al. 1993 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: XP in SHELXTL (Sheldrick, 2008 ▶) and DIAMOND (Brandenburg, 1999 ▶); software used to prepare material for publication: publCIF (Westrip, 2010 ▶).

Supplementary Material

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536811012074/pk2314sup1.cif

e-67-0m557-sup1.cif^{(18.4KB, cif)}

Structure factors: contains datablocks I. DOI: 10.1107/S1600536811012074/pk2314Isup2.hkl

e-67-0m557-Isup2.hkl^{(329.5KB, hkl)}

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

Acknowledgments

Financial support received from the Department of Atomic Energy (India) is gratefully acknowledged. The X-ray structural studies were carried out at the National Institute of Science Education and Research, Bhubaneswar, India.

supplementary crystallographic information

Comment

Binuclear copper(II) complexes bridged by four benzoic acid groups in a paddle-wheel arrangement are very important from the perspectives of molecular magnetism (Inoue, et al., 1968). These materials have potential applications in inorganic synthesis, catalysis, magnetism, and in medicinal chemistry (Ozarowski, 2008; Kirchner & Fernando, 1980; Inoue et al., 1968; Bergant et al., 1994). Herein we report the structure of the title compound (Fig.1). The structure is a centrosymmetric dinuclear Cu(II) complex having square pyramidal arrangement around each copper ion. There is a lot of research interest for studying the effect of apical ligand (here the apical ligand is acetonitrile) in tuning the intramolecular magnetic exchange interaction between two Cu(II) ions in various paddle-wheel type dinuclear copper(II) benzoate complexes.

Experimental

The title compound was obtained by addition of the solution of copper(II) acetate monohydrate (0.4 g, 2.0 mmol) in a 1:1 mixture of CH₃CN + CH₃OH (20 ml) to 3-methoxybenzoic acid (1.21 g, 8 mmol), and the mixture was stirred for 2 h. The green precipitate was filtered and washed thoroughly with diethyl ether (1.2 g, 80%). Recrystallization from acetonitrile gave green crystals suitable for X-ray diffraction.