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Volume 69 
Part 1 
Pages m31-m32  
January 2013  

Received 16 November 2012
Accepted 30 November 2012
Online 8 December 2012

Key indicators
Single-crystal X-ray study
T = 296 K
Mean [sigma](C-C) = 0.005 Å
R = 0.036
wR = 0.113
Data-to-parameter ratio = 18.3
Details
Open access

[2,6-Bis(5-ethoxy-1,3-oxazol-2-yl)-4-methoxyphenyl-[kappa]3N,C1,N']bromidopalladium(II)

aKey Laboratory of Applied Chemistry of Chongqing Municipality, College of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715, People's Republic of China
Correspondence e-mail: qlluo@swu.edu.cn

In the title compound, [PdBr(C17H17N2O5)], the PdII atom is coordinated by an N,C1,N'-tridentate pincer ligand and a Br atom in a distorted square-planar geometry. In the crystal, molecules are connected by C-H...Br and C-H...O hydrogen bonds, and [pi]-[pi] interactions between the oxazole and benzene rings [centroid-centroid distance = 3.7344 (19) Å], resulting in a three-dimensional supramolecular structure.

Related literature

For background to pincer palladium complexes, see: van Koten & Gebbink (2011[Koten, G. van & Gebbink, R. J. M. K. (2011). Dalton Trans. 40, 8731-8732.]); Moreno et al. (2010[Moreno, I., SanMartin, R., Inés, B., Churruca, F. & Domínguez, E. (2010). Inorg. Chim. Acta, 363, 1903-1911.]); Selander & Szabó (2011[Selander, N. & Szabó, K. J. (2011). Chem. Rev. 111, 2048-2076.]). For palladium complexes with NCN pincer ligands, see: Hao et al. (2010[Hao, X.-Q., Wang, Y.-N., Liu, J.-R., Wang, K.-L., Gong, J.-F. & Song, M.-P. (2010). J. Organomet. Chem. 695, 82-89.]); Young et al. (2011[Young, K. J. H., Bu, X. & Kaska, W. C. (2011). J. Organomet. Chem. 696, 3992-3997.]). For studies on the chemistry of bis(oxazole) pincer palladium complexes, see: Luo et al. (2007[Luo, Q., Eibauer, S. & Reiser, O. (2007). J. Mol. Catal. A Chem. 268, 65-69.], 2011[Luo, Q.-L., Tan, J.-P., Li, Z.-F., Qin, Y., Ma, L. & Xiao, D.-R. (2011). Dalton Trans. 40, 3601-3609.]); Xu et al. (2011[Xu, G., Luo, Q., Eibauer, S., Rausch, A. F., Stempfhuber, S., Zabel, M., Yersin, H. & Reiser, O. (2011). Dalton Trans. 40, 8800-8806.]). For structures of related bis(azole) pincer palladium complexes, see: Ghorai et al. (2012[Ghorai, D., Kumar, S. & Mani, G. (2012). Dalton Trans. 41, 9503-9512.]); Luo et al. (2012[Luo, Q.-L., Tan, J.-P., Li, Z.-F., Nan, W.-H. & Xiao, D.-R. (2012). J. Org. Chem. 77, 8332-8337.]).

[Scheme 1]

Experimental

Crystal data
  • [PdBr(C17H17N2O5)]

  • Mr = 515.64

  • Triclinic, [P \overline 1]

  • a = 9.0209 (3) Å

  • b = 9.6544 (3) Å

  • c = 10.9200 (3) Å

  • [alpha] = 87.093 (2)°

  • [beta] = 86.974 (1)°

  • [gamma] = 85.793 (2)°

  • V = 946.11 (5) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 3.12 mm-1

  • T = 296 K

  • 0.43 × 0.41 × 0.37 mm

Data collection
  • Bruker APEX CCD diffractometer

  • Absorption correction: multi-scan (SADABS; Sheldrick, 1996[Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.]) Tmin = 0.347, Tmax = 0.391

  • 15776 measured reflections

  • 4311 independent reflections

  • 3770 reflections with I > 2[sigma](I)

  • Rint = 0.034

Refinement
  • R[F2 > 2[sigma](F2)] = 0.036

  • wR(F2) = 0.113

  • S = 1.08

  • 4311 reflections

  • 235 parameters

  • 6 restraints

  • H-atom parameters constrained

  • [Delta][rho]max = 0.72 e Å-3

  • [Delta][rho]min = -1.25 e Å-3

Table 1
Selected bond lengths (Å)

Pd1-C11 1.954 (3)
Pd1-N1 2.056 (3)
Pd1-N2 2.055 (3)
Pd1-Br1 2.4941 (4)

Table 2
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
C2-H2A...Br1i 0.97 2.80 3.526 (5) 132
C16-H16A...O2ii 0.96 2.44 3.391 (5) 170
Symmetry codes: (i) -x+2, -y+1, -z; (ii) x-1, y, z+1.

Data collection: SMART (Bruker, 2007[Bruker (2007). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2007[Bruker (2007). SMART and SAINT. 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 (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: HY2606 ).


Acknowledgements

The authors appreciate financial support from the National Natural Science Foundation of China (grant No. 20971105) and the Fundamental Research Funds for the Central Universities (grant No. XDJK2012B011).

References

Bruker (2007). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
Ghorai, D., Kumar, S. & Mani, G. (2012). Dalton Trans. 41, 9503-9512.  [CSD] [CrossRef] [ChemPort] [PubMed]
Hao, X.-Q., Wang, Y.-N., Liu, J.-R., Wang, K.-L., Gong, J.-F. & Song, M.-P. (2010). J. Organomet. Chem. 695, 82-89.  [CSD] [CrossRef] [ChemPort]
Koten, G. van & Gebbink, R. J. M. K. (2011). Dalton Trans. 40, 8731-8732.  [PubMed]
Luo, Q., Eibauer, S. & Reiser, O. (2007). J. Mol. Catal. A Chem. 268, 65-69.  [ISI] [CSD] [CrossRef] [ChemPort]
Luo, Q.-L., Tan, J.-P., Li, Z.-F., Nan, W.-H. & Xiao, D.-R. (2012). J. Org. Chem. 77, 8332-8337.  [CrossRef] [ChemPort] [PubMed]
Luo, Q.-L., Tan, J.-P., Li, Z.-F., Qin, Y., Ma, L. & Xiao, D.-R. (2011). Dalton Trans. 40, 3601-3609.  [CSD] [CrossRef] [ChemPort] [PubMed]
Moreno, I., SanMartin, R., Inés, B., Churruca, F. & Domínguez, E. (2010). Inorg. Chim. Acta, 363, 1903-1911.  [ISI] [CrossRef] [ChemPort]
Selander, N. & Szabó, K. J. (2011). Chem. Rev. 111, 2048-2076.  [ISI] [CrossRef] [ChemPort] [PubMed]
Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Xu, G., Luo, Q., Eibauer, S., Rausch, A. F., Stempfhuber, S., Zabel, M., Yersin, H. & Reiser, O. (2011). Dalton Trans. 40, 8800-8806.  [CSD] [CrossRef] [ChemPort] [PubMed]
Young, K. J. H., Bu, X. & Kaska, W. C. (2011). J. Organomet. Chem. 696, 3992-3997.  [CSD] [CrossRef] [ChemPort]


Acta Cryst (2013). E69, m31-m32   [ doi:10.1107/S1600536812049197 ]

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