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

Zhang, Y.; Wang, B.

doi:10.1107/S1600536811005289

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 (C-C) = 0.011 Å
R = 0.052
wR = 0.116
Data-to-parameter ratio = 24.3
Details

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

Yi Zhang ^a ^* and Bo Wang ^a

^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-HO, O-HBr and N-HBr hydrogen bonds, forming chains parallel to the b axis. The chains are further linked by O-HBr hydrogen bonds into layers parallel to the bc plane.

Related literature

For related structures, see: Wei & Willett (1996, 2002); Brammer et al. (2002); Zhang et al. (2010).

Experimental

Crystal data

(C₆H₁₄N₂)[CuBr₄]·H₂O
M_r = 515.39
Monoclinic, P 2₁ /c
a = 9.5171 (19) Å
b = 9.5341 (19) Å
c = 14.952 (3) Å
= 93.93 (3)°
V = 1353.5 (5) Å³
Z = 4
Mo K radiation
= 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) T_min = 0.055, T_max = 0.086
13570 measured reflections
3111 independent reflections
2285 reflections with I > 2(I)
R_int = 0.124

Refinement

R[F² > 2(F²)] = 0.052
wR(F²) = 0.116
S = 1.10
3111 reflections
128 parameters
H-atom parameters constrained
_max = 1.22 e Å^-3
_min = -1.29 e Å^-3

Table 1
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
N2-H2CO1W	0.91	2.49	3.121 (8)	127
N2-H2CO1Wⁱ	0.91	1.98	2.788 (7)	147
O1W-H1WABr4ⁱⁱ	0.85	2.75	3.456 (5)	141
O1W-H1WABr2ⁱⁱ	0.85	2.86	3.461 (5)	129
O1W-H1WBBr1ⁱⁱⁱ	0.85	2.55	3.319 (5)	152
N1-H1CBr1	0.91	2.61	3.360 (5)	140
N1-H1CBr4	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); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); 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.
Rigaku (2005). CrystalClear. Rigaku Corporation, Tokyo, Japan.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Wei, M. & Willett, R. D. (1996). Inorg. Chem. 35, 6381-6385.
Wei, M. & Willett, R. D. (2002). J. Chem. Crystallogr. 32, 439-445.
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.

metal-organic compounds