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Volume 70 
Part 1 
Pages m18-m19  
January 2014  

Received 13 October 2013
Accepted 25 November 2013
Online 14 December 2013

Key indicators
Single-crystal X-ray study
T = 123 K
Mean [sigma](C-C) = 0.004 Å
R = 0.045
wR = 0.112
Data-to-parameter ratio = 14.1
Details
Open access

Di­aqua­bis­(2-ethyl-5-methyl­imidazole-4-sulfonato-[kappa]2N3,O)nickel(II) dihydrate

aChemistry Division, Code 6100 Naval Research Laboratory, 4555 Overlook Avenue SW, Washington, DC 20375, USA, and bDepartment of Chemistry, Howard University, 525 College Street NW, Washington, DC 20059, USA
Correspondence e-mail: andrew.purdy@nrl.navy.mil

In the title complex, [Ni(C6H9N2O3S)2(H2O)2]·2H2O, the NiII atom lies on an inversion center and is chelated by N and O atoms of two symmetry-equivalent imidazole­sulfonate ligands in the basal plane, and two water O atoms in axial positions in an overall octa­hedral configuration. The crystal structure displays O-H...O and N-H...O hydrogen bonds, which connect the components into an extended three-dimensional network.

Related literature

For examples of Ni-sulfonate complexes and MOFs, see: Lobana et al. (2004[Lobana, T. S., Kinoshita, I., Kimura, K., Nishioka, T., Shiomi, D. & Isobe, K. (2004). Eur. J. Inorg. Chem. pp. 356-367.]); Forbes & Sevov (2009[Forbes, T. Z. & Sevov, S. C. (2009). Inorg. Chem. 48, 6873-6878.]); Kim et al. (2004[Kim, D. S., Forster, P. M., Le Toquin, R. & Cheetham, A. K. (2004). Chem. Commun. pp. 2148-2149.]); Yang et al. (2010[Yang, F., Wu, Z.-H. & Cai, J.-H. (2010). Acta Cryst. E66, m748.]). A small number of structurally characterized imidazole sulfonates are known, see: Kuhn et al. (2001[Kuhn, N., Eichele, K. & Walker, M. (2001). Z. Anorg. Allg. Chem. 627, 2565-2567.], 2002[Kuhn, N., Eichele, K., Walker, M., Berends, T. & Minkwitz, R. (2002). Z. Anorg. Allg. Chem. 628, 2026-2032.]); Chidambaram et al. (1988[Chidambaram, Sp., Aravamudan, G. & Seshasayee, M. (1988). Acta Cryst. C44, 898-900.]). The 2-ethyl-4-methyl-5-sulfonate ligand is described by Purdy et al. (2007[Purdy, A. P., Gilardi, R., Luther, J. & Butcher, R. J. (2007). Polyhedron, 26, 3930-3938.]) and Purdy & Butcher (2011[Purdy, A. P. & Butcher, R. J. (2011). Acta Cryst. E67, m1303-m1304.]).

[Scheme 1]

Experimental

Crystal data
  • [Ni(C6H9N2O3S)2(H2O)2]·2H2O

  • Mr = 509.20

  • Monoclinic, P 21 /a

  • a = 7.6037 (2) Å

  • b = 16.8934 (4) Å

  • c = 8.6574 (3) Å

  • [beta] = 111.303 (3)°

  • V = 1036.08 (5) Å3

  • Z = 2

  • Cu K[alpha] radiation

  • [mu] = 3.77 mm-1

  • T = 123 K

  • 0.52 × 0.46 × 0.35 mm

Data collection
  • Agilent Xcalibur Ruby Gemini diffractometer

  • Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2012[Agilent (2012). CrysAlis PRO and CrysAlis RED. Agilent Technologies, Yarnton, England.]) Tmin = 0.209, Tmax = 1.000

  • 2126 measured reflections

  • 2126 independent reflections

  • 2062 reflections with I > 2[sigma](I)

Refinement
  • R[F2 > 2[sigma](F2)] = 0.045

  • wR(F2) = 0.112

  • S = 1.18

  • 2126 reflections

  • 151 parameters

  • 48 restraints

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

  • [Delta][rho]max = 0.73 e Å-3

  • [Delta][rho]min = -0.54 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O1W-H1W1...O2W 0.82 (2) 2.02 (2) 2.837 (3) 174 (4)
O1W-H1W2...O3i 0.81 (2) 1.96 (2) 2.739 (3) 161 (4)
O2W-H2W1...O2ii 0.80 (2) 1.97 (2) 2.751 (3) 167 (4)
O2W-H2W2...O2iii 0.80 (2) 1.94 (2) 2.723 (3) 169 (4)
N2-H2A...O2Wiv 0.88 1.94 2.818 (3) 174
Symmetry codes: (i) -x, -y+1, -z+1; (ii) -x+1, -y+1, -z+1; (iii) [-x+{\script{1\over 2}}, y-{\script{1\over 2}}, -z+1]; (iv) -x+1, -y+1, -z+2.

Data collection: CrysAlis PRO (Agilent, 2012[Agilent (2012). CrysAlis PRO and CrysAlis RED. Agilent Technologies, Yarnton, 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: SHELXTL.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: JJ2177 ).


Acknowledgements

We thank The Office of Naval Research for financial support. RJB wishes to acknowledge the NSF-MRI program (grant CHE-0619278) for funds to purchase the diffractometer.

References

Agilent (2012). CrysAlis PRO and CrysAlis RED. Agilent Technologies, Yarnton, England.
Chidambaram, Sp., Aravamudan, G. & Seshasayee, M. (1988). Acta Cryst. C44, 898-900.  [CSD] [CrossRef] [IUCr Journals]
Forbes, T. Z. & Sevov, S. C. (2009). Inorg. Chem. 48, 6873-6878.  [Web of Science] [CSD] [CrossRef] [PubMed] [ChemPort]
Kim, D. S., Forster, P. M., Le Toquin, R. & Cheetham, A. K. (2004). Chem. Commun. pp. 2148-2149.  [CSD] [CrossRef]
Kuhn, N., Eichele, K. & Walker, M. (2001). Z. Anorg. Allg. Chem. 627, 2565-2567.  [CrossRef] [ChemPort]
Kuhn, N., Eichele, K., Walker, M., Berends, T. & Minkwitz, R. (2002). Z. Anorg. Allg. Chem. 628, 2026-2032.  [CrossRef] [ChemPort]
Lobana, T. S., Kinoshita, I., Kimura, K., Nishioka, T., Shiomi, D. & Isobe, K. (2004). Eur. J. Inorg. Chem. pp. 356-367.  [Web of Science] [CSD] [CrossRef]
Purdy, A. P. & Butcher, R. J. (2011). Acta Cryst. E67, m1303-m1304.  [CSD] [CrossRef] [ChemPort] [IUCr Journals]
Purdy, A. P., Gilardi, R., Luther, J. & Butcher, R. J. (2007). Polyhedron, 26, 3930-3938.  [Web of Science] [CSD] [CrossRef] [ChemPort]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [ChemPort] [IUCr Journals]
Yang, F., Wu, Z.-H. & Cai, J.-H. (2010). Acta Cryst. E66, m748.  [CSD] [CrossRef] [IUCr Journals]


Acta Cryst (2014). E70, m18-m19   [ doi:10.1107/S1600536813032169 ]

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