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Volume 64 
Part 7 
Pages m919-m920  
July 2008  

Received 22 May 2008
Accepted 9 June 2008
Online 13 June 2008

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Key indicators
Single-crystal X-ray study
T = 296 K
Mean [sigma](C-C) = 0.005 Å
R = 0.044
wR = 0.118
Data-to-parameter ratio = 15.7
Details
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[mu]-Aqua-[kappa]2O:O-di-[mu]-4-methylbenzoato-[kappa]4O:O'-bis[(4-methylbenzoato-[kappa]O)(1,10-phenanthroline-[kappa]2N,N')nickel(II)]

Wen-Dong Song,a* Jian-Bin Yana and Xiao-Min Haoa

aCollege of Science, Guang Dong Ocean University, Zhan Jiang 524088, People's Republic of China
Correspondence e-mail: songwd60@126.com

In the title dinuclear complex, [Ni2(C8H7O2)4(C12H8N2)2(H2O)], each NiII atom is six-coordinated by three carboxylate O atoms from three 4-methylbenzoate ligands, two N atoms from two 1,10-phenanthroline ligands, and one [mu]2-bridging aqua ligand. The dimeric complex is located on a crystallographic twofold axis and each Ni atom displays a distorted octahedral coordination geometry. The crystal structure is stabilized via intramolecular hydrogen bonding of the bridging water molecule and the uncoordinated carboxylate O atoms, and by C-H...O and [pi]-[pi] stacking interactions [centroid-centroid distances between neighbouring phenanthroline ring systems and between the benzene ring of a 4-methylbenzoate unit and a phenanthroline ring system are 3.662 (2) and 3.611 (3) Å, respectively].

Related literature

For the coordination chemistry of 4-methylbenzoate complexes see: Song et al. (2007[Song, W.-D., Gu, C.-S., Hao, X.-M. & Liu, J.-W. (2007). Acta Cryst. E63, m1023-m1024.]); Li et al. (2003[Li, X. & Zou, Y. Q. (2003). Z. Kristallogr. New Cryst. Struct. 218, 448-450.], 2004[Li, X., Zou, Y. Q. & Song, H. B. (2004). Z. Kristallogr. New Cryst. Struct. 219, 278-280.]); Geetha et al. (1999[Geetha, K. & Chakravarty, A. R. (1999). J. Chem. Soc. Dalton Trans. pp. 1623-1627.]). For related complexes, see: Eremenko et al. (1999[Eremenko, I. L., Nefedov, V. N., Sidorov, A. A., Golubnichaya, M. A., Danilov, P. V., Ikorskii, V. N., Shvedenkov, Y., u, G., Novotortsev, V. M. & Moiseev, I. I. (1999). Inorg. Chem. 38, 3764-3773.]); Sung et al. (2000[Sung, N.-D., Yun, K.-S., Kim, J.-G. & Suh, I.-H. (2000). Acta Cryst. C56, e370-e371.]); Novak et al. (2005[Novak, M. A., Prado, P. F., de Rangel e Silva, M. V., Skakle, J. M. S., Vaz, M. G. F., Wardell, J. L. & Wardell, S. M. S. V. (2005). Inorg. Chim. Acta, 358, 941-946.]).

[Scheme 1]

Experimental

Crystal data

  • [Ni2(C8H7O2)4(C12H8N2)2(H2O)]

  • Mr = 1036.39

  • Monoclinic, C 2/c

  • a = 23.4180 (6) Å

  • b = 15.4595 (4) Å

  • c = 15.6140 (3) Å

  • [beta] = 122.351 (1)°

  • V = 4775.4 (2) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 0.85 mm-1

  • T = 296 (2) K

  • 0.35 × 0.32 × 0.26 mm
Data collection

  • Bruker APEXII area-detector diffractometer

  • Absorption correction: multi-scan (SADABS; Sheldrick, 1996[Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.]) Tmin = 0.612, Tmax = 0.801

  • 23989 measured reflections

  • 5125 independent reflections

  • 3585 reflections with I > 2[sigma](I)

  • Rint = 0.077
Refinement

  • R[F2 > 2[sigma](F2)] = 0.043

  • wR(F2) = 0.117

  • S = 1.08

  • 5125 reflections

  • 326 parameters

  • 1 restraint

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

  • [Delta][rho]max = 0.40 e Å-3

  • [Delta][rho]min = -0.49 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
C1-H1...O4i 0.93 2.49 3.007 (3) 115
C6-H6...O2ii 0.93 2.52 3.296 (4) 142
C8-H8...O3iii 0.93 2.52 3.379 (4) 153
O1W-H1W...O2i 0.830 (10) 1.746 (12) 2.560 (2) 166 (3)
Symmetry codes: (i) [-x, y, -z+{\script{1\over 2}}]; (ii) [x+{\script{1\over 2}}, -y+{\script{3\over 2}}, z+{\script{1\over 2}}]; (iii) [-x+{\script{1\over 2}}, -y+{\script{3\over 2}}, -z+1].

Data collection: APEX2 (Bruker, 2004[Bruker (2004). APEX2 and SMART. Bruker AXS Inc, Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2004[Bruker (2004). APEX2 and SMART. Bruker AXS Inc, Madison, Wisconsin, USA.]); data reduction: SAINT; 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: XP in SHELXTL; software used to prepare material for publication: SHELXTL.

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: ZL2119 ).

Acknowledgements

The authors thank Guang Dong Ocean University for supporting this study.

References

Bruker (2004). APEX2 and SMART. Bruker AXS Inc, Madison, Wisconsin, USA.
Eremenko, I. L., Nefedov, V. N., Sidorov, A. A., Golubnichaya, M. A., Danilov, P. V., Ikorskii, V. N., Shvedenkov, Y., u, G., Novotortsev, V. M. & Moiseev, I. I. (1999). Inorg. Chem. 38, 3764-3773.  [CrossRef] [ChemPort]
Geetha, K. & Chakravarty, A. R. (1999). J. Chem. Soc. Dalton Trans. pp. 1623-1627.  [CrossRef]
Li, X. & Zou, Y. Q. (2003). Z. Kristallogr. New Cryst. Struct. 218, 448-450.  [ChemPort]
Li, X., Zou, Y. Q. & Song, H. B. (2004). Z. Kristallogr. New Cryst. Struct. 219, 278-280.  [ChemPort]
Novak, M. A., Prado, P. F., de Rangel e Silva, M. V., Skakle, J. M. S., Vaz, M. G. F., Wardell, J. L. & Wardell, S. M. S. V. (2005). Inorg. Chim. Acta, 358, 941-946.
Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Song, W.-D., Gu, C.-S., Hao, X.-M. & Liu, J.-W. (2007). Acta Cryst. E63, m1023-m1024.  [CrossRef] [details]
Sung, N.-D., Yun, K.-S., Kim, J.-G. & Suh, I.-H. (2000). Acta Cryst. C56, e370-e371.  [CrossRef] [details]

Acta Cryst (2008). E64, m919-m920   [ doi:10.1107/S1600536808017285 ]

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