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Volume 68 
Part 1 
Page m10  
January 2012  

Received 19 November 2011
Accepted 28 November 2011
Online 3 December 2011

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Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.005 Å
R = 0.049
wR = 0.119
Data-to-parameter ratio = 12.9
Details
Open access

Tetraaquabis[4-(4H-1,2,4-triazol-4-yl)benzoato-[kappa]N1]nickel(II) decahydrate

Weixuan Sun,a Yaqin Yu,a Guanjun Wangb* and Xiaohui Wuc

aDepartment of Preventive Medicine, School of Public Health, Jilin University, Changchun 130021, People's Republic of China,bDepartment of Hematology, the First Hospital of Jilin University, Changchun 130021, People's Republic of China, and cSchool of Public Health, Jilin University, Changchun 130021, People's Republic of China
Correspondence e-mail: doctorwanggj@163.com

In the title compound, [Ni(C9H6N3O2)2(H2O)4]·10H2O, the NiII ion lies on a twofold rotation axis and displays a slightly distorted octahedral geometry defined by two N atoms from two monodentate 4-(1,2,4-triazol-4-yl)benzoate ligands and four water molecules, two of which also lie on the twofold rotation axis. In the crystal, the complex molecules and uncoordinated water molecules are linked via intermolecular O-H...N and O-H...O hydrogen bonds, forming a three-dimensional supramolecular network. [pi]-[pi] interactions between the benzene rings provide additional stability of the crystal packing [centroid-centroid distance = 3.792 (2) Å].

Related literature

For general background to the applications and structures of metal coordination polymers, see: Rowsell & Yaghi (2005[Rowsell, J. L. C. & Yaghi, O. M. (2005). Angew. Chem. Int. Ed. 44, 4670-4679.]); Su et al. (2010[Su, S.-Q., Guo, Z.-Y., Li, G.-H., Deng, R.-P., Song, S.-Y., Qin, C., Pan, C.-L., Guo, H.-D., Gao, F., Wang, S. & Zhang, H.-J. (2010). Dalton Trans. 39, 9123-9130.]); Wang et al. (2009[Wang, G.-H., Li, Z.-G., Jia, H.-Q., Hu, N.-H. & Xu, J.-W. (2009). Acta Cryst. E65, m1568-m1569.]); Zhang & Chen (2008[Zhang, J.-P. & Chen, X.-M. (2008). J. Am. Chem. Soc. 130, 6010-6017.]). For a related structure, see: Cui & Zhao (2011[Cui, F.-H. & Zhao, P.-Z. (2011). Acta Cryst. E67, m1341-m1342.]).

[Scheme 1]

Experimental

Crystal data

  • [Ni(C9H6N3O2)2(H2O)4]·10H2O

  • Mr = 687.25

  • Monoclinic, C 2/c

  • a = 25.840 (3) Å

  • b = 7.8664 (8) Å

  • c = 16.8013 (17) Å

  • [beta] = 112.712 (1)°

  • V = 3150.3 (6) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 0.70 mm-1

  • T = 293 K

  • 0.22 × 0.20 × 0.19 mm
Data collection

  • Bruker APEXII CCD diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2001[Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.83, Tmax = 0.90

  • 8290 measured reflections

  • 3079 independent reflections

  • 2273 reflections with I > 2[sigma](I)

  • Rint = 0.057
Refinement

  • R[F2 > 2[sigma](F2)] = 0.049

  • wR(F2) = 0.119

  • S = 1.04

  • 3079 reflections

  • 238 parameters

  • 14 restraints

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

  • [Delta][rho]max = 0.55 e Å-3

  • [Delta][rho]min = -0.63 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O3-H3A...O1i 0.84 (2) 1.93 (2) 2.751 (3) 167 (4)
O4-H4A...O1ii 0.84 (2) 1.86 (2) 2.692 (3) 172 (4)
O5-H5A...O8 0.82 (2) 1.94 (2) 2.752 (3) 169 (4)
O5-H5B...O7 0.83 (2) 1.84 (2) 2.670 (3) 171 (4)
O6-H6A...O7 0.82 (2) 1.95 (2) 2.773 (4) 178 (4)
O6-H6B...O10 0.84 (2) 1.91 (3) 2.747 (4) 177 (6)
O7-H7A...O2iii 0.84 (2) 1.84 (2) 2.674 (3) 170 (4)
O7-H7B...O9iv 0.84 (2) 1.88 (2) 2.715 (4) 171 (4)
O8-H8A...N3v 0.82 (2) 2.16 (2) 2.943 (3) 160 (4)
O8-H8B...O2vi 0.85 (2) 1.92 (2) 2.763 (3) 175 (4)
O9-H9A...O1ii 0.84 (2) 1.93 (2) 2.751 (3) 169 (4)
O9-H9B...O8 0.85 (2) 1.93 (2) 2.757 (3) 164 (4)
Symmetry codes: (i) [-x+{\script{3\over 2}}, -y+{\script{3\over 2}}, -z+2]; (ii) [-x+{\script{3\over 2}}, -y+{\script{1\over 2}}, -z+2]; (iii) [-x+{\script{3\over 2}}, y+{\script{1\over 2}}, -z+{\script{3\over 2}}]; (iv) x, y+1, z; (v) [x, -y+1, z-{\script{1\over 2}}]; (vi) [x-{\script{1\over 2}}, -y+{\script{1\over 2}}, z-{\script{1\over 2}}].

Data collection: APEX2 (Bruker, 2007[Bruker (2007). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2007[Bruker (2007). APEX2 and SAINT. 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: HY2491 ).

Acknowledgements

The authors thank Jilin University for supporting this work.

References

Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
Bruker (2007). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
Cui, F.-H. & Zhao, P.-Z. (2011). Acta Cryst. E67, m1341-m1342.  [CSD] [CrossRef] [details]
Rowsell, J. L. C. & Yaghi, O. M. (2005). Angew. Chem. Int. Ed. 44, 4670-4679.  [ISI] [CrossRef] [ChemPort]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Su, S.-Q., Guo, Z.-Y., Li, G.-H., Deng, R.-P., Song, S.-Y., Qin, C., Pan, C.-L., Guo, H.-D., Gao, F., Wang, S. & Zhang, H.-J. (2010). Dalton Trans. 39, 9123-9130.  [CSD] [CrossRef] [ChemPort] [PubMed]
Wang, G.-H., Li, Z.-G., Jia, H.-Q., Hu, N.-H. & Xu, J.-W. (2009). Acta Cryst. E65, m1568-m1569.  [CSD] [CrossRef] [details]
Zhang, J.-P. & Chen, X.-M. (2008). J. Am. Chem. Soc. 130, 6010-6017.  [ISI] [CSD] [CrossRef] [PubMed] [ChemPort]

Acta Cryst (2012). E68, m10  [ doi:10.1107/S1600536811051063 ]

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