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Volume 68 
Part 1 
Page m82  
January 2012  

Received 11 December 2011
Accepted 16 December 2011
Online 23 December 2011

Key indicators
Single-crystal X-ray study
T = 296 K
Mean [sigma](C-C) = 0.003 Å
R = 0.031
wR = 0.083
Data-to-parameter ratio = 20.5
Details
Open access

{4,4'-Dimethyl-2,2'-[(2,2-dimethylpropane-1,3-diyl)bis(nitrilomethanylylidene)]diphenolato}nickel(II) monohydrate

aDepartment of Chemistry, Payame Noor University, PO Box 19395-3697 Tehran, Iran,bX-ray Crystallography Lab., Plasma Physics Research Center, Science and Research Branch, Islamic Azad University, Tehran, Iran,cDepartment of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran,dDepartment of Chemistry, Marvdasht Branch, Islamic Azad University, Marvdasht, Iran, and eDepartment of Physics, University of Sargodha, Punjab, Pakistan
Correspondence e-mail: hkargar@pnu.ac.ir, dmntahir_uos@yahoo.com

In the title compound, [Ni(C21H24N2O2)]·H2O, both the complex molecule and the water molecule lie on a twofold rotation axis. The NiII ion is coordinated in a distorted square-planar geometry by the tetradentate ligand. The dihedral angle between the two symmetry-related benzene rings is 47.12 (8)°. In the crystal, pairs of symmetry-related O-H...O hydrogen bonds form R22(6) ring motifs. In addition, there are weak intermolecular C-H...O hydrogen bonds, and [pi]-[pi] stacking interactions with a centroid-centroid distance of 3.4760 (8) Å.

Related literature

For related structures, see for example: Fun et al. (2008[Fun, H.-K., Kia, R. & Kargar, H. (2008). Acta Cryst. E64, o1895-o1896.]); Kargar et al. (2008[Kargar, H., Fun, H.-K. & Kia, R. (2008). Acta Cryst. E64, m1541-m1542.], 2011[Kargar, H., Kia, R., Pahlavani, E. & Tahir, M. N. (2011). Acta Cryst. E67, o614.]); Rayati et al. (2011[Rayati, S., Ghaemi, A. & Notash, B. (2011). Acta Cryst. E67, m448.]); Kia et al. (2010[Kia, R., Kargar, H., Tahir, M. N. & Kianoosh, F. (2010). Acta Cryst. E66, o2296.]). For standard bond lengths, see: Allen et al. (1987[Allen, F. H., Kennard, O., Watson, D. G., Brammer, L., Orpen, A. G. & Taylor, R. (1987). J. Chem. Soc. Perkin Trans. 2, pp. S1-19.]). For hydrogen-bond motifs, see: Bernstein et al. (1995[Bernstein, J., Davis, R. E., Shimoni, L. & Chang, N.-L. (1995). Angew. Chem. Int. Ed. Engl. 34, 1555-1573.]).

[Scheme 1]

Experimental

Crystal data
  • [Ni(C21H24N2O2)]·H2O

  • Mr = 413.15

  • Monoclinic, C 2/c

  • a = 13.3333 (4) Å

  • b = 15.9424 (5) Å

  • c = 9.9965 (3) Å

  • [beta] = 104.736 (1)°

  • V = 2055.01 (11) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 0.97 mm-1

  • T = 296 K

  • 0.25 × 0.12 × 0.08 mm

Data collection
  • Bruker SMART APEXII CCD area-detector diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2005[Bruker (2005). APEX2 , SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.794, Tmax = 0.927

  • 17468 measured reflections

  • 2557 independent reflections

  • 2131 reflections with I > 2[sigma](I)

  • Rint = 0.040

Refinement
  • R[F2 > 2[sigma](F2)] = 0.031

  • wR(F2) = 0.083

  • S = 1.06

  • 2557 reflections

  • 125 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.21 e Å-3

  • [Delta][rho]min = -0.31 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O1W-H1...O1i 0.98 1.92 2.781 (2) 145
C3-H3A...O1Wii 0.93 2.55 3.477 (2) 173
Symmetry codes: (i) [-x, y, -z+{\script{1\over 2}}]; (ii) [-x+{\script{1\over 2}}, -y+{\script{3\over 2}}, -z+1].

Data collection: APEX2 (Bruker, 2005[Bruker (2005). APEX2 , SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2005[Bruker (2005). APEX2 , SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: LH5396 ).


Acknowledgements

HK thanks PNU for financial support. MNT thanks GC University of Sargodha, Pakistan, for research facilities.

References

Allen, F. H., Kennard, O., Watson, D. G., Brammer, L., Orpen, A. G. & Taylor, R. (1987). J. Chem. Soc. Perkin Trans. 2, pp. S1-19.
Bernstein, J., Davis, R. E., Shimoni, L. & Chang, N.-L. (1995). Angew. Chem. Int. Ed. Engl. 34, 1555-1573.  [CrossRef] [ChemPort] [ISI]
Bruker (2005). APEX2 , SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
Fun, H.-K., Kia, R. & Kargar, H. (2008). Acta Cryst. E64, o1895-o1896.  [CSD] [CrossRef] [details]
Kargar, H., Fun, H.-K. & Kia, R. (2008). Acta Cryst. E64, m1541-m1542.  [CSD] [CrossRef] [details]
Kargar, H., Kia, R., Pahlavani, E. & Tahir, M. N. (2011). Acta Cryst. E67, o614.  [CSD] [CrossRef] [details]
Kia, R., Kargar, H., Tahir, M. N. & Kianoosh, F. (2010). Acta Cryst. E66, o2296.  [CSD] [CrossRef] [details]
Rayati, S., Ghaemi, A. & Notash, B. (2011). Acta Cryst. E67, m448.  [CSD] [CrossRef] [details]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]


Acta Cryst (2012). E68, m82  [ doi:10.1107/S1600536811054262 ]

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