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Volume 69 
Part 2 
Page m116  
February 2013  

Received 6 January 2013
Accepted 14 January 2013
Online 19 January 2013

Key indicators
Single-crystal X-ray study
T = 85 K
Mean [sigma](C-C) = 0.006 Å
R = 0.032
wR = 0.075
Data-to-parameter ratio = 19.2
Details
Open access

trans-Dibromidobis(3-methylpyridine-[kappa]N)copper(II)

aDepartment of Chemistry, The University of Jordan, Amman 11942, Jordan
Correspondence e-mail: f.awwadi@ju.edu.jo

The asymmetric unit of the title compound, [CuBr2(C6H7N)2], contains one half-molecule, the whole molecule being generated by inversion through a center located at the CuII atom. The geometry around the CuII atom is square planar. Semicoordinate Cu...Br bonds [3.269 (1) Å] and nonclassical C-H...Br hydrogen bonds connect the molecules, forming chains running parallel to the a axis. These chains are further linked via additional C-H...Br hydrogen bonds into a three-dimensional network.

Related literature

The title compound was prepared to investigate chloro-methyl and bromo-methyl exchange rules in the crystal structures of [Cu(3YP)2Br2] complexes (where 3YP = 3-substituted pyridine and Y = Cl, Br and methyl), see: Awwadi et al. (2006[Awwadi, F. F., Willett, R. D., Haddad, S. F. & Twamley, B. (2006). Cryst. Growth Des. 6, 1833-1838.], 2011[Awwadi, F. F., Willett, R. D. & Twamley, B. (2011). Cryst. Growth Des. 11, 5316-5323.]). Desiraju showed that the chloro-methyl exchange rule is obeyed if the final structure is stabilized by dispersive forces, see: Desiraju & Sarma (1986[Desiraju, D. & Sarma, J. A. (1986). Proc. Indian Acad. Sci. (Chem. Sci.), 96, 599-605.]). For related structures, see: Marsh et al. (1981[Marsh, W. E., Valente, E. J. & Hodgson, D. J. (1981). Inorg. Chim. Acta, 51, 49-53.], 1982[Marsh, W. E., Hatfield, W. E. & Hodgson, D. J. (1982). Inorg. Chem. 21, 2679-2684.]); Singh et al. (1972[Singh, P., Jeter, D. Y., Hatfield, W. E. & Hodgson, D. J. (1972). Inorg. Chem. 11, 1657-1661.]).

[Scheme 1]

Experimental

Crystal data
  • [CuBr2(C6H7N)2]

  • Mr = 409.61

  • Monoclinic, P 21 /c

  • a = 4.0171 (8) Å

  • b = 14.105 (3) Å

  • c = 11.899 (2) Å

  • [beta] = 92.54 (3)°

  • V = 673.5 (2) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 7.53 mm-1

  • T = 85 K

  • 0.24 × 0.03 × 0.03 mm

Data collection
  • Bruker/Siemens SMART APEX diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2001[Bruker (2001). SADABS and SAINT-Plus. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.265, Tmax = 0.806

  • 5995 measured reflections

  • 1536 independent reflections

  • 1283 reflections with I > 2[sigma](I)

  • Rint = 0.044

Refinement
  • R[F2 > 2[sigma](F2)] = 0.032

  • wR(F2) = 0.075

  • S = 1.01

  • 1536 reflections

  • 80 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.97 e Å-3

  • [Delta][rho]min = -0.47 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
C2-H2...Br1i 0.95 2.83 3.549 (4) 133
C6-H6...Br1ii 0.95 2.79 3.529 (4) 135
C5-H5...Br1iii 0.95 2.99 3.668 (4) 130
Symmetry codes: (i) x+1, y, z; (ii) -x, -y, -z+2; (iii) [x, -y+{\script{1\over 2}}, z+{\script{1\over 2}}].

Data collection: SMART (Bruker, 2002[Bruker (2002). SMART. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT-Plus (Bruker, 2001[Bruker (2001). SADABS and SAINT-Plus. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: LR2097 ).


Acknowledgements

The author thanks Brendan Twamley for collecting the X-ray diffraction data set.

References

Awwadi, F. F., Willett, R. D., Haddad, S. F. & Twamley, B. (2006). Cryst. Growth Des. 6, 1833-1838.  [CSD] [CrossRef] [ChemPort]
Awwadi, F. F., Willett, R. D. & Twamley, B. (2011). Cryst. Growth Des. 11, 5316-5323.  [CSD] [CrossRef] [ChemPort]
Bruker (2002). SMART. Bruker AXS Inc., Madison, Wisconsin, USA.
Bruker (2001). SADABS and SAINT-Plus. Bruker AXS Inc., Madison, Wisconsin, USA.
Desiraju, D. & Sarma, J. A. (1986). Proc. Indian Acad. Sci. (Chem. Sci.), 96, 599-605.  [CrossRef] [ChemPort]
Marsh, W. E., Hatfield, W. E. & Hodgson, D. J. (1982). Inorg. Chem. 21, 2679-2684.  [CrossRef] [ChemPort] [ISI]
Marsh, W. E., Valente, E. J. & Hodgson, D. J. (1981). Inorg. Chim. Acta, 51, 49-53.  [CrossRef] [ChemPort] [ISI]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Singh, P., Jeter, D. Y., Hatfield, W. E. & Hodgson, D. J. (1972). Inorg. Chem. 11, 1657-1661.  [CrossRef] [ChemPort] [ISI]


Acta Cryst (2013). E69, m116  [ doi:10.1107/S1600536813001414 ]

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