[Journal logo]

Volume 68 
Part 12 
Page m1529  
December 2012  

Received 16 November 2012
Accepted 19 November 2012
Online 24 November 2012

Key indicators
Single-crystal X-ray study
T = 150 K
Mean [sigma](C-C) = 0.004 Å
R = 0.024
wR = 0.060
Data-to-parameter ratio = 14.3
Details
Open access

Bromidotetrakis(2-ethyl-1H-imidazole-[kappa]N3)copper(II) bromide

aDepartment of Inorganic Chemistry, Faculty of Chemistry, Gdansk University of Technology, 11/12 G. Narutowicz Street, 80233-PL Gdansk, Poland, and bFachbereich Chemie, Technische Universität Kaiserslautern, Erwin-Schrödinger Strasse 54, 67663 Kaiserslautern, Germany
Correspondence e-mail: anndoleg@pg.gda.pl

The CuII ion in the title molecular salt, [CuBr(C5H8N2)4]Br, is coordinated in a square-pyramidal geometry by four N atoms of imidazole ligands and one bromide anion in the apical position. In the crystal, the ions are linked by N-H...Br hydrogen bonds involving both the coordinating and the free bromide species as acceptors. A C-H...Br interaction is also observed. Overall, a three-dimensional network results.

Related literature

For more copper(II) complexes with bromido and imidazole ligands, see: Godlewska et al. (2011[Godlewska, S., Socha, J., Baranowska, K. & Dolega, A. (2011). Acta Cryst. E67, m1338.]); Hossaini Sadr et al. (2004[Hossaini Sadr, M., Zare, D., Lewis, W., Wikaira, J., Robinson, W. T. & Ng, S. W. (2004). Acta Cryst. E60, m1324-m1326.]); Li et al. (2007[Li, T. B., Hu, Y. L., Li, J. K. & He, G. F. (2007). Acta Cryst. E63, m2536.]); Liu et al. (2007[Liu, F.-Q., Liu, W.-L., Li, W., Li, R.-X. & Liu, G.-Y. (2007). Acta Cryst. E63, m2454.]); Näther et al. (2002a[Näther, C., Wriedt, M. & Jeß, I. (2002a). Acta Cryst. E58, m63-m64.],b[Näther, C., Wriedt, M. & Jeß, I. (2002b). Acta Cryst. E58, m107-m109.]); Parker & Breneman (1995[Parker, O. J. & Breneman, G. L. (1995). Acta Cryst. C51, 1097-1099.]).

[Scheme 1]

Experimental

Crystal data
  • [CuBr(C5H8N2)4]Br

  • Mr = 607.90

  • Monoclinic, P 21 /n

  • a = 10.1771 (2) Å

  • b = 19.9230 (3) Å

  • c = 12.5723 (2) Å

  • [beta] = 90.386 (2)°

  • V = 2549.08 (8) Å3

  • Z = 4

  • Cu K[alpha] radiation

  • [mu] = 5.06 mm-1

  • T = 150 K

  • 0.21 × 0.20 × 0.05 mm

Data collection
  • Oxford Diffraction Xcalibur (Sapphire3, Gemini ultra) diffractometer

  • Absorption correction: multi-scan (CrysAlis PRO; Oxford Diffraction, 2010[Oxford Diffraction (2010). CrysAlis PRO. Oxford Diffraction Ltd, Yarnton, Oxfordshire, England.]) Tmin = 0.416, Tmax = 0.786

  • 9229 measured reflections

  • 4058 independent reflections

  • 3719 reflections with I > 2[sigma](I)

  • Rint = 0.020

Refinement
  • R[F2 > 2[sigma](F2)] = 0.024

  • wR(F2) = 0.060

  • S = 1.05

  • 4058 reflections

  • 284 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.42 e Å-3

  • [Delta][rho]min = -0.34 e Å-3

Table 1
Selected bond lengths (Å)

Cu1-N3 1.9914 (19)
Cu1-N7 1.9918 (19)
Cu1-N5 2.014 (2)
Cu1-N1 2.0250 (19)
Cu1-Br1 3.0125 (4)

Table 2
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
N2-H2...Br1i 0.88 2.56 3.405 (2) 161
N4-H4...Br2ii 0.88 2.46 3.336 (2) 176
N6-H6A...Br2 0.88 2.47 3.302 (2) 157
N8-H8...Br1iii 0.88 2.56 3.432 (2) 172
C17-H17...Br2iv 0.95 2.89 3.653 (3) 138
Symmetry codes: (i) [x-{\script{1\over 2}}, -y+{\script{3\over 2}}, z-{\script{1\over 2}}]; (ii) x-1, y, z; (iii) [x+{\script{1\over 2}}, -y+{\script{3\over 2}}, z-{\script{1\over 2}}]; (iv) [-x+{\script{3\over 2}}, y-{\script{1\over 2}}, -z+{\script{3\over 2}}].

Data collection: CrysAlis PRO (Oxford Diffraction, 2010[Oxford Diffraction (2010). CrysAlis PRO. Oxford Diffraction Ltd, Yarnton, Oxfordshire, England.]); cell refinement: CrysAlis PRO; data reduction: CrysAlis PRO; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); software used to prepare material for publication: SHELXL97.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: HB6993 ).


Acknowledgements

SG acknowledges the outgoing scholarship for her stay in Kaiserslautern within project No. POKL.04.01.01-00-368/09 co-financed by the European Union (the European Social Fund) and the Polish Ministry of Science and Higher Education.

References

Godlewska, S., Socha, J., Baranowska, K. & Dolega, A. (2011). Acta Cryst. E67, m1338.  [CSD] [CrossRef] [details]
Hossaini Sadr, M., Zare, D., Lewis, W., Wikaira, J., Robinson, W. T. & Ng, S. W. (2004). Acta Cryst. E60, m1324-m1326.  [CSD] [CrossRef] [details]
Li, T. B., Hu, Y. L., Li, J. K. & He, G. F. (2007). Acta Cryst. E63, m2536.  [CSD] [CrossRef] [details]
Liu, F.-Q., Liu, W.-L., Li, W., Li, R.-X. & Liu, G.-Y. (2007). Acta Cryst. E63, m2454.  [CSD] [CrossRef] [details]
Näther, C., Wriedt, M. & Jeß, I. (2002a). Acta Cryst. E58, m63-m64.  [CrossRef] [details]
Näther, C., Wriedt, M. & Jeß, I. (2002b). Acta Cryst. E58, m107-m109.  [CrossRef] [details]
Oxford Diffraction (2010). CrysAlis PRO. Oxford Diffraction Ltd, Yarnton, Oxfordshire, England.
Parker, O. J. & Breneman, G. L. (1995). Acta Cryst. C51, 1097-1099.  [CrossRef] [details]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]


Acta Cryst (2012). E68, m1529  [ doi:10.1107/S1600536812047447 ]

This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.