[Journal logo]

Volume 67 
Part 1 
Page m105  
January 2011  

Received 28 August 2010
Accepted 11 December 2010
Online 24 December 2010

[im2226sup1]
[3d view]

[Cited in]
[Download citation]
Key indicators
Single-crystal X-ray study
T = 294 K
Mean [sigma](C-C) = 0.005 Å
H completeness 96%
R = 0.035
wR = 0.104
Data-to-parameter ratio = 11.7
Details
Open access

Aqua(4-nitrophthalato)bis[2-(1H-pyrazol-3-yl)pyridine]zinc(II) hemihydrate

Lei Ni,a* Ji-Li Zhaoa and Hong Weia

aCollege of Chemistry and Biology, Beihua University, Jilin 132013, People's Republic of China
Correspondence e-mail: nilei_bh@163.com

In the title compound, [Zn(C8H3NO6)(C8H7N3)2(H2O)]·0.5H2O, the ZnII atom shows a distorted octahedral ZnN4O2 coordination environment and is bonded to two 3-(2-pyridyl)-1H-pyrazole ligands via the N atoms, one monodentate 4-nitrophthalate ligand and one associated water molecule. Additionally, one water of crystallization, with a site-occupation factor of 0.5, is present. The two 3-(2-pyridyl)-1H-pyrazole ligands are planar [r.m.s. deviations = 0.03 (1) and 0.35 (1) Å] and the dihedral angle between the two planar 3-(2-pyridyl)-1H-pyrazole ligands is 67.31 (4)°. Intermolecular [pi]-[pi] stacking interactions between 3-(2-pyridyl)-1H-pyrazole ligands with a face-to-face separation of 3.64 (1) Å are observed. Moreover, the crystal structure is stabilized by O-H...O and N-H...O hydrogen bonds between the water of crystallization, the associated water molecule and the 3-(2-pyridyl)-1H-pyrazole ligands.

Related literature

For background to metal-organic frameworks, see: Hagrman et al. (1999[Hagrman, P. J., Hagrman, D. & Zubieta, J. (1999). Angew. Chem. Int. Ed. 111, 2798-2848.]); Kitagawa et al. (2004[Kitagawa, S., Kitaura, R. & Noro, S. I. (2004). Angew. Chem. Int. Ed. 116, 2388-2430.]).

[Scheme 1]

Experimental

Crystal data

  • [Zn(C8H3NO6)(C8H7N3)2(H2O)]·0.5H2O

  • Mr = 591.84

  • Triclinic, [P \overline 1]

  • a = 10.4284 (6) Å

  • b = 11.1844 (7) Å

  • c = 11.9656 (8) Å

  • [alpha] = 96.508 (3)°

  • [beta] = 112.091 (3)°

  • [gamma] = 96.366 (3)°

  • V = 1266.84 (14) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 1.03 mm-1

  • T = 294 K

  • 0.12 × 0.10 × 0.08 mm
Data collection

  • Bruker APEXII CCD diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2001[Bruker (2001). SAINT-Plus and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.886, Tmax = 0.922

  • 9062 measured reflections

  • 4258 independent reflections

  • 3825 reflections with I > 2[sigma](I)

  • Rint = 0.020
Refinement

  • R[F2 > 2[sigma](F2)] = 0.035

  • wR(F2) = 0.104

  • S = 1.00

  • 4258 reflections

  • 364 parameters

  • 3 restraints

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

  • [Delta][rho]max = 0.65 e Å-3

  • [Delta][rho]min = -0.42 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O1-H2W...O5i 0.82 (3) 1.81 (3) 2.627 (3) 174 (3)
N5-H5A...O4i 0.86 1.95 2.788 (3) 166
N2-H2A...O2 0.86 1.82 2.606 (4) 150
Symmetry code: (i) -x+2, -y+2, -z+1.

Data collection: APEX2 (Bruker, 2004[Bruker (2004). APEX2. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT-Plus (Bruker, 2001[Bruker (2001). SAINT-Plus and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT-Plus; 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: 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: IM2226 ).

Acknowledgements

The authors acknowledge financial support from the Science Foundation of Beihua University.

References

Bruker (2001). SAINT-Plus and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
Bruker (2004). APEX2. Bruker AXS Inc., Madison, Wisconsin, USA.
Hagrman, P. J., Hagrman, D. & Zubieta, J. (1999). Angew. Chem. Int. Ed. 111, 2798-2848.
Kitagawa, S., Kitaura, R. & Noro, S. I. (2004). Angew. Chem. Int. Ed. 116, 2388-2430.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]

Acta Cryst (2011). E67, m105  [ doi:10.1107/S1600536810051949 ]

This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.