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Volume 67 
Part 3 
Page m371  
March 2011  

Received 24 January 2011
Accepted 12 February 2011
Online 23 February 2011

Key indicators
Single-crystal X-ray study
T = 298 K
Mean [sigma](C-C) = 0.011 Å
R = 0.052
wR = 0.116
Data-to-parameter ratio = 24.3
Details
Open access

1,4-Diazoniabicyclo[2.2.2]octane tetrabromidocuprate(II) monohydrate

aOrdered Matter Science Research Center, Southeast University, Nanjing 211189, People's Republic of China
Correspondence e-mail: yizhang1980@yahoo.com.cn

In the title monohydrated salt, (C6H14N2)[CuBr4]·H2O, the copper(II) ion is coordinated by the four bromide ions in a flattened tetrahedral geometry. In the crystal, the cations, anions and water molecules interact via N-H...O, O-H...Br and N-H...Br hydrogen bonds, forming chains parallel to the b axis. The chains are further linked by O-H...Br hydrogen bonds into layers parallel to the bc plane.

Related literature

For related structures, see: Wei & Willett (1996[Wei, M. & Willett, R. D. (1996). Inorg. Chem. 35, 6381-6385.], 2002[Wei, M. & Willett, R. D. (2002). J. Chem. Crystallogr. 32, 439-445.]); Brammer et al. (2002[Brammer, L., Swearingen, J. K., Bruton, E. A. & Sherwood, P. (2002). Proc. Natl Acad. Sci. USA, 99, 4956-4961.]); Zhang et al. (2010[Zhang, W., Ye, H. Y., Cai, H. L., Ge, J. Z., Xiong, R. G. & Huang, S. P. (2010). J. Am. Chem. Soc. 132, 7300-7302.]).

[Scheme 1]

Experimental

Crystal data
  • (C6H14N2)[CuBr4]·H2O

  • Mr = 515.39

  • Monoclinic, P 21 /c

  • a = 9.5171 (19) Å

  • b = 9.5341 (19) Å

  • c = 14.952 (3) Å

  • [beta] = 93.93 (3)°

  • V = 1353.5 (5) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 13.40 mm-1

  • T = 298 K

  • 0.20 × 0.20 × 0.20 mm

Data collection
  • Rigaku SCXmini diffractometer

  • Absorption correction: multi-scan (CrystalClear; Rigaku, 2005[Rigaku (2005). CrystalClear. Rigaku Corporation, Tokyo, Japan.]) Tmin = 0.055, Tmax = 0.086

  • 13570 measured reflections

  • 3111 independent reflections

  • 2285 reflections with I > 2[sigma](I)

  • Rint = 0.124

Refinement
  • R[F2 > 2[sigma](F2)] = 0.052

  • wR(F2) = 0.116

  • S = 1.10

  • 3111 reflections

  • 128 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 1.22 e Å-3

  • [Delta][rho]min = -1.29 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
N2-H2C...O1W 0.91 2.49 3.121 (8) 127
N2-H2C...O1Wi 0.91 1.98 2.788 (7) 147
O1W-H1WA...Br4ii 0.85 2.75 3.456 (5) 141
O1W-H1WA...Br2ii 0.85 2.86 3.461 (5) 129
O1W-H1WB...Br1iii 0.85 2.55 3.319 (5) 152
N1-H1C...Br1 0.91 2.61 3.360 (5) 140
N1-H1C...Br4 0.91 2.92 3.546 (6) 127
Symmetry codes: (i) -x+1, -y+1, -z; (ii) -x+1, -y+2, -z; (iii) [-x+1, y-{\script{1\over 2}}, -z-{\script{1\over 2}}].

Data collection: CrystalClear (Rigaku, 2005[Rigaku (2005). CrystalClear. Rigaku Corporation, Tokyo, Japan.]); cell refinement: CrystalClear; data reduction: CrystalClear; 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: SHELXTL.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: RZ2552 ).


Acknowledgements

This work was supported by the Start-up Projects for Postdoctoral Research Funds (1112000064) and the Major Postdoctoral Research Funds (3212000602) of Southeast University.

References

Brammer, L., Swearingen, J. K., Bruton, E. A. & Sherwood, P. (2002). Proc. Natl Acad. Sci. USA, 99, 4956-4961.  [CSD] [CrossRef] [PubMed] [ChemPort]
Rigaku (2005). CrystalClear. Rigaku Corporation, Tokyo, Japan.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Wei, M. & Willett, R. D. (1996). Inorg. Chem. 35, 6381-6385.  [CrossRef] [PubMed] [ChemPort]
Wei, M. & Willett, R. D. (2002). J. Chem. Crystallogr. 32, 439-445.  [ISI] [CSD] [CrossRef] [ChemPort]
Zhang, W., Ye, H. Y., Cai, H. L., Ge, J. Z., Xiong, R. G. & Huang, S. P. (2010). J. Am. Chem. Soc. 132, 7300-7302.  [ISI] [CSD] [CrossRef] [ChemPort] [PubMed]


Acta Cryst (2011). E67, m371  [ doi:10.1107/S1600536811005289 ]

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