Bromidotetra­kis­(2-isopropyl-1H-imidazole-κN 3)copper(II) bromide

Sylwia Godlewska; Joanna Socha; Katarzyna Baranowska; Anna Dołęga

doi:10.1107/S1600536811035215

. 2011 Sep 14;67(Pt 10):m1338. doi: 10.1107/S1600536811035215

Bromidotetrakis(2-isopropyl-1H-imidazole-κN ³)copper(II) bromide

Sylwia Godlewska ^a, Joanna Socha ^a, Katarzyna Baranowska ^a, Anna Dołęga ^a,^*

PMCID: PMC3201253 PMID: 22064905

Abstract

The Cu^II atom in the title salt, [CuBr(C₆H₁₀N₂)₄]Br, is coordinated in a square-pyramidal geometry by four imidazole N atoms and one bromide anion that is located at the apex of the pyramid. The cations and the anions form a two-dimensional network parallel to (001) through N—H⋯Br hydrogen bonds.

Related literature

For similar compounds, see: Hossaini Sadr et al. (2004 ▶); Li et al. (2007 ▶); Liu et al. (2007 ▶).

Experimental

Crystal data

[CuBr(C₆H₁₀N₂)₄]Br
M _r = 664
Monoclinic,
a = 10.7094 (7) Å
b = 19.9917 (6) Å
c = 16.7885 (19) Å
β = 121.552 (7)°
V = 3063.0 (4) Å³
Z = 4
Mo Kα radiation
μ = 3.35 mm⁻¹
T = 120 K
0.41 × 0.25 × 0.23 mm

Data collection

Oxford Diffraction Xcalibur Sapphire2 diffractometer
Absorption correction: multi-scan (CrysAlis PRO; Oxford Diffraction, 2010 ▶) T _min = 0.628, T _max = 1
11133 measured reflections
5710 independent reflections
4597 reflections with I > 2σ(I)
R _int = 0.017

Refinement

R[F ² > 2σ(F ²)] = 0.033
wR(F ²) = 0.092
S = 1.05
5710 reflections
324 parameters
H-atom parameters constrained
Δρ_max = 1.86 e Å⁻³
Δρ_min = −1.04 e Å⁻³

Data collection: CrysAlis PRO (Oxford Diffraction, 2010 ▶); cell refinement: CrysAlis PRO; data reduction: CrysAlis PRO; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: ORTEP-3 (Farrugia, 1997 ▶); software used to prepare material for publication: WinGX (Farrugia, 1999 ▶).

Supplementary Material

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536811035215/ng5221sup1.cif

e-67-m1338-sup1.cif^{(23.3KB, cif)}

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811035215/ng5221Isup2.hkl

e-67-m1338-Isup2.hkl^{(273.9KB, 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—H2A⋯Br2	0.88	2.48	3.358 (2)	175
N4—H4A⋯Br2ⁱ	0.88	2.48	3.342 (2)	167
N6—H6D⋯Br2ⁱⁱ	0.88	2.53	3.351 (2)	155
N8—H8A⋯Br2ⁱⁱⁱ	0.88	2.49	3.362 (2)	169

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

Acknowledgments

SA thanks the Polish Ministry of Science and Higher Education for financial support (decision Nr 155/03/E-359/M/2011).

supplementary crystallographic information

Comment

Title compound was synthesized as a substrate for further synthesis of mixed ligand copper complexes.

The structure of the complex ion in (I) is similar to those described earlier (Hossaini Sadr et al. (2004); Li et al. (2007); Liu et al. (2007)). However, Cu1—Br1 bond in (I) [2.6608 (6) Å] is significantly shorter compared to the Cu1—Br1 bond found in bromotetrakis(1H-imidazole-κN³)copper(II) bromide [2.755 (1) Å] (Hossaini Sadr et al. (2004)). The steric hindrance introduced with the isopropyl group causes the rotation of the planes of imidazole rings and the hydrogen bond formed by Br1 in (1H-imidazole-κN³)copper(II) bromide is no longer present in (I). This obviously results in the strengthening and shortening of Cu1—Br1. The two-dimensional hydrogen bonding network in (I) consists of four NH···Br hydrogen bonds formed by Br2.

The structure of (I) is shown in Fig. 1 and crystal packing diagram is presented in Fig.2.

Experimental

Compound (I) was prepared by the reaction of 2-isopropylimidazole (0.496 g, 4.5 mmol) with CuBr₂ (0.223 g, 1 mmol) in methanol and slow evaporation of solvent from the reaction solution.