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Volume 69 
Part 7 
Page m410  
July 2013  

Received 11 June 2013
Accepted 16 June 2013
Online 22 June 2013

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.006 Å
R = 0.045
wR = 0.129
Data-to-parameter ratio = 18.8
Details
Open access

trans-Diamminedichloridobis(1H-imidazole-[kappa]N3)nickel(II)

aDepartment of Physics, S.M.K. Fomra Institute of Technology, Thaiyur, Chennai 603 103, India,bDepartment of Chemistry, Pondicherry University, Pondicherry 605 014, India, and cDepartment of Physics, Presidency College (Autonomous), Chennai 600 005, India
Correspondence e-mail: a_sp59@yahoo.in

The whole molecule of the title compound, [NiCl2(C3H4N2)2(NH3)2], is generated by inversion symmetry. The NiII ion, which is located on an inversion center, has a distorted octahedral coordination environment and is surrounded by two ammine N atoms and two Cl atoms in the equatorial plane, with two N atoms of two imidazole groups occupying the axial positions. The imidazole ring makes a dihedral angle of 81.78 (18)° with the Ni/N/Cl equatorial plane. In the crystal, molecules are linked via N-H...Cl hydrogen bonds and C-H...[pi] interactions, forming a three-dimensional network.

Related literature

For applications of imidazole and its derivatives, see: Huang et al. (2008[Huang, X.-F., Fu, D.-W. & Xiong, R.-G. (2008). Cryst. Growth Des. 8, 1795-1797.], 2011[Huang, Z.-J., Tang, J.-N., Luo, Z.-R., Wang, D.-Y. & Wei, H. (2011). Acta Cryst. E67, m408.]). For the biological activity of imidazole derivatives, see: Gaonkar et al. (2009[Gaonkar, S. L., Rai, K. M. L. & Shetty, N. S. (2009). Med. Chem. Res. 18, 221-230.]).

[Scheme 1]

Experimental

Crystal data
  • [NiCl2(C3H4N2)2(NH3)2]

  • Mr = 299.82

  • Orthorhombic, P b c a

  • a = 9.1349 (9) Å

  • b = 7.9451 (5) Å

  • c = 15.6121 (13) Å

  • V = 1133.09 (16) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 2.16 mm-1

  • T = 293 K

  • 0.5 × 0.4 × 0.4 mm

Data collection
  • Oxford Diffraction Xcalibur Eos diffractometer

  • Absorption correction: multi-scan (CrysAlis PRO; Oxford Diffraction, 2009[Oxford Diffraction (2009). CrysAlis CCD, CrysAlis RED and CrysAlis PRO. Oxford Diffraction Ltd, Yarnton, England.]) Tmin = 0.369, Tmax = 0.421

  • 4464 measured reflections

  • 1338 independent reflections

  • 1137 reflections with I > 2[sigma](I)

  • Rint = 0.017

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

  • wR(F2) = 0.129

  • S = 1.11

  • 1338 reflections

  • 71 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.76 e Å-3

  • [Delta][rho]min = -1.00 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

Cg1 is the centroid of the N3/C4/N5/C6/C7 ring.

D-H...A D-H H...A D...A D-H...A
N5-H5...Cl2i 0.86 2.53 3.268 (3) 144
N8-H8A...Cl2ii 0.89 2.32 3.180 (3) 162
N8-H8B...Cl2iii 0.89 2.37 3.210 (3) 157
C4-H4...Cg1iv 0.93 2.95 3.772 (5) 148
Symmetry codes: (i) [x+{\script{1\over 2}}, y, -z+{\script{1\over 2}}]; (ii) [-x-{\script{1\over 2}}, y+{\script{1\over 2}}, z]; (iii) [x+{\script{1\over 2}}, -y+{\script{1\over 2}}, -z+1]; (iv) [-x-{\script{1\over 2}}, y-{\script{3\over 2}}, z].

Data collection: CrysAlis CCD (Oxford Diffraction, 2009[Oxford Diffraction (2009). CrysAlis CCD, CrysAlis RED and CrysAlis PRO. Oxford Diffraction Ltd, Yarnton, England.]); cell refinement: CrysAlis CCD; data reduction: CrysAlis RED (Oxford Diffraction, 2009[Oxford Diffraction (2009). CrysAlis CCD, CrysAlis RED and CrysAlis PRO. Oxford Diffraction Ltd, Yarnton, England.]); 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: ORTEP-3 for Windows (Farrugia, 2012[Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.]) and PLATON (Spek, 2009[Spek, A. L. (2009). Acta Cryst. D65, 148-155.]); software used to prepare material for publication: SHELXL97 and PLATON (Spek, 2009[Spek, A. L. (2009). Acta Cryst. D65, 148-155.]).


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: SU2612 ).


Acknowledgements

ASP and PSK are grateful to the Department of Chemistry, Pondicherry University, for the single-crystal XRD instrumentation facility. KA thanks the CSIR, New Delhi (Lr: No. 01 (2570)/12/EMR-II/3.4.2012) for financial support through a major research project.

References

Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.  [Web of Science] [CrossRef] [ChemPort] [IUCr Journals]
Gaonkar, S. L., Rai, K. M. L. & Shetty, N. S. (2009). Med. Chem. Res. 18, 221-230.  [Web of Science] [CrossRef] [ChemPort]
Huang, X.-F., Fu, D.-W. & Xiong, R.-G. (2008). Cryst. Growth Des. 8, 1795-1797.  [CSD] [CrossRef] [ChemPort]
Huang, Z.-J., Tang, J.-N., Luo, Z.-R., Wang, D.-Y. & Wei, H. (2011). Acta Cryst. E67, m408.  [CSD] [CrossRef] [IUCr Journals]
Oxford Diffraction (2009). CrysAlis CCD, CrysAlis RED and CrysAlis PRO. Oxford Diffraction Ltd, Yarnton, England.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [ChemPort] [IUCr Journals]
Spek, A. L. (2009). Acta Cryst. D65, 148-155.  [Web of Science] [CrossRef] [ChemPort] [IUCr Journals]


Acta Cryst (2013). E69, m410  [ doi:10.1107/S1600536813016747 ]

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