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Volume 68 
Part 5 
Page m655  
May 2012  

Received 17 March 2012
Accepted 18 April 2012
Online 21 April 2012

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Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.005 Å
Disorder in main residue
R = 0.035
wR = 0.082
Data-to-parameter ratio = 17.2
Details
Open access

catena-Poly[[diaquabis(2-ethyl-1H-imidazole-[kappa]N3)cadmium]-[mu]-sulfato-[kappa]2O:O']

Chua-Hua Yua*

aOrderd Matter Science Research Center, Southeast University, Nanjing 211189, People's Republic of China
Correspondence e-mail: jxyuchunhua@163.com

In the title one-dimensional coordination polymer, [Cd(SO4)(C5H8N2)2(H2O)2]n, the CdII atom (site symmetry 2) is coordinated by two sulfate O atoms, two water molecules and two 2-ethylimidazole ligands in a distorted cis-CdN2O4 octahedral geometry. The water molecules have a cis disposition. The bridging sulfate ions (site symmetry 2) link the CdII ions into a polymeric chain extending along [001]. The chains are linked by N-H...O and O-H...O hydrogen bonds. The terminal -CH3 group of the ligand is disordered over two orientations in a 0.61 (5):0.39 (5) ratio.

Related literature

For background to ferroelectric materials, see: Zhang et al. (2010[Zhang, W., Ye, H.-Y., Cai, H.-L., Ge, J.-Z., Xiong, R.-G. & Huang, S.-P. D. (2010). J. Am. Chem. Soc. 132, 7300-7302.]). For a related structure, see: Zhu & Yu (2011[Zhu, R.-Q. & Yu, C.-H. (2011). Acta Cryst. E67, o2746.]).

[Scheme 1]

Experimental

Crystal data

  • [Cd(SO4)(C5H8N2)2(H2O)2]

  • Mr = 436.78

  • Orthorhombic, P b c n

  • a = 14.465 (10) Å

  • b = 15.83 (1) Å

  • c = 6.990 (5) Å

  • V = 1600.6 (19) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 1.53 mm-1

  • T = 293 K

  • 0.34 × 0.28 × 0.24 mm
Data collection

  • Rigaku SCXmini diffractometer

  • Absorption correction: multi-scan (CrystalClear; Rigaku, 2005[Rigaku (2005). CrystalClear. Rigaku Corporation, Tokyo, Japan.]) Tmin = 0.604, Tmax = 0.693

  • 15289 measured reflections

  • 1838 independent reflections

  • 1617 reflections with I > 2[sigma](I)

  • Rint = 0.035
Refinement

  • R[F2 > 2[sigma](F2)] = 0.035

  • wR(F2) = 0.082

  • S = 1.06

  • 1838 reflections

  • 107 parameters

  • 3 restraints

  • H atoms treated by a mixture of independent and constrained refinement

  • [Delta][rho]max = 0.91 e Å-3

  • [Delta][rho]min = -1.51 e Å-3

Table 1
Selected bond lengths (Å)

Cd1-N2 2.255 (3)
Cd1-O2 2.437 (3)
Cd1-O1W 2.339 (3)

Table 2
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
N1-H1D...O3i 0.86 2.11 2.936 (4) 160
O1W-H1WA...O3ii 0.81 (2) 1.93 (2) 2.732 (4) 172 (5)
O1W-H1WB...O3iii 0.80 (2) 1.97 (2) 2.762 (4) 169 (5)
Symmetry codes: (i) [x+{\script{1\over 2}}, -y+{\script{3\over 2}}, -z+1]; (ii) [-x+1, y, -z+{\script{3\over 2}}]; (iii) -x+1, -y+2, -z+1.

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: SHELXL97.

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: HB6691 ).

Acknowledgements

The author thanks an anonymous advisor from the Ordered Matter Science Research Centre, Southeast University, for great help in the revision of this paper.

References

Rigaku (2005). CrystalClear. Rigaku Corporation, Tokyo, Japan.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Zhang, W., Ye, H.-Y., Cai, H.-L., Ge, J.-Z., Xiong, R.-G. & Huang, S.-P. D. (2010). J. Am. Chem. Soc. 132, 7300-7302.  [ISI] [CSD] [CrossRef] [ChemPort] [PubMed]
Zhu, R.-Q. & Yu, C.-H. (2011). Acta Cryst. E67, o2746.  [CSD] [CrossRef] [details]

Acta Cryst (2012). E68, m655  [ doi:10.1107/S1600536812017059 ]

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