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

Kargar, H.; Kia, R.; Sharafi, Z.; Tahir, M.N.

doi:10.1107/S1600536811054262

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 (C-C) = 0.003 Å
R = 0.031
wR = 0.083
Data-to-parameter ratio = 20.5
Details

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

Hadi Kargar,^a ^* Reza Kia,^b,^c Zahra Sharafi ^d and Muhammad Nawaz Tahir ^e ^*

^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 Ni^II 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-HO hydrogen bonds form R₂²(6) ring motifs. In addition, there are weak intermolecular C-HO 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); Kargar et al. (2008, 2011); Rayati et al. (2011); Kia et al. (2010). For standard bond lengths, see: Allen et al. (1987). For hydrogen-bond motifs, see: Bernstein et al. (1995).

Experimental

Crystal data

[Ni(C₂₁H₂₄N₂O₂)]·H₂O
M_r = 413.15
Monoclinic, C 2/c
a = 13.3333 (4) Å
b = 15.9424 (5) Å
c = 9.9965 (3) Å
= 104.736 (1)°
V = 2055.01 (11) Å³
Z = 4
Mo K radiation
= 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) T_min = 0.794, T_max = 0.927
17468 measured reflections
2557 independent reflections
2131 reflections with I > 2(I)
R_int = 0.040

Refinement

R[F² > 2(F²)] = 0.031
wR(F²) = 0.083
S = 1.06
2557 reflections
125 parameters
H-atom parameters constrained
_max = 0.21 e Å^-3
_min = -0.31 e Å^-3

Table 1
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
O1W-H1O1ⁱ	0.98	1.92	2.781 (2)	145
C3-H3AO1Wⁱⁱ	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); cell refinement: SAINT (Bruker, 2005); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2008); 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.
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.
Kargar, H., Fun, H.-K. & Kia, R. (2008). Acta Cryst. E64, m1541-m1542.
Kargar, H., Kia, R., Pahlavani, E. & Tahir, M. N. (2011). Acta Cryst. E67, o614.
Kia, R., Kargar, H., Tahir, M. N. & Kianoosh, F. (2010). Acta Cryst. E66, o2296.
Rayati, S., Ghaemi, A. & Notash, B. (2011). Acta Cryst. E67, m448.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.

metal-organic compounds