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Volume 68 
Part 1 
Page m91  
January 2012  

Received 8 September 2011
Accepted 20 December 2011
Online 23 December 2011

Key indicators
Single-crystal X-ray study
T = 298 K
Mean [sigma](C-C) = 0.010 Å
R = 0.050
wR = 0.118
Data-to-parameter ratio = 11.4
Details
Open access

catena-Poly[[bis(acetato-[kappa]O)aquacopper(II)]-[mu]-5-(pyridin-3-yl)pyrimidine-[kappa]2N1:N5]

aCollege of Pharmacy, Binzhou Medical University, Yantai 264003, People's Republic of China
Correspondence e-mail: guigehou@163.com

In the title compound, [Cu(CH3CO2)2(C9H7N3)(H2O)]n, the CuII ion is pentacoordinated in a square-pyramidal geometry. The N atoms of the two chelating symmetry-related 5-(pyridin-3-yl)pyrimidine ligands and the O atoms of the two monodentate acetate anions are nearly coplanar, with a mean deviation from the least-squares plane of 0.157 (2) Å and the CuII ion is displaced by 0.050 (3) Å from this plane towards the apical water O atom. Bridging through the bis-monodentate 5-(pyridin-3-yl)pyrimidine ligand forms a one-dimensional coordination polymer extending parallel to [010]. In the crystal, O-H...O hydrogen bonds link the molecules into a two-dimensional supramolecular structure parallel to (100). The crystal studied was an inversion twin with a 0.57 (3):0.43 (3) domain ratio.

Related literature

For background to the network topologies and applications of coordination polymers, see: Allendorf et al. (2009[Allendorf, M. D., Bauer, C. A., Bhakta, R. K. & Houk, R. J. T. (2009). Chem. Soc. Rev. 38, 1330-1352.]); Evans & Lin (2002[Evans, O. R. & Lin, W. (2002). Acc. Chem. Res. 35, 511-522.]); Fujita et al. (2005[Fujita, M., Tominaga, M., Hori, A. & Therrien, B. (2005). Acc. Chem. Res. 38, 371-380.]); He et al. (2006[He, Z., Wang, Z.-M., Gao, S. & Yan, C.-H. (2006). Inorg. Chem. 45, 6694-6705.]); Hou et al. (2010[Hou, G.-G., Ma, J.-P., Wang, L., Wang, P., Dong, Y.-B. & Huang, R.-Q. (2010). CrystEngComm, 12, 4287-4303.]). For complexes with 5-(4-pyridyl)pyrimidine, see: Thébault et al. (2006[Thébault, F., Barnett, S. A., Blake, A. J., Wilson, C., Champness, N. R. & Schroder, M. (2006). Inorg. Chem. 45, 6179-6187.]).

[Scheme 1]

Experimental

Crystal data
  • [Cu(C2H3O2)2(C9H7N3)(H2O)]

  • Mr = 356.82

  • Monoclinic, P c

  • a = 9.154 (2) Å

  • b = 7.9940 (19) Å

  • c = 10.590 (2) Å

  • [beta] = 106.040 (3)°

  • V = 744.8 (3) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 1.49 mm-1

  • T = 298 K

  • 0.12 × 0.10 × 0.10 mm

Data collection
  • Bruker SMART APEX CCD diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2003[Bruker (2003). SADABS, SAINT and SMART. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.841, Tmax = 0.865

  • 3778 measured reflections

  • 2305 independent reflections

  • 2226 reflections with I > 2[sigma](I)

  • Rint = 0.028

Refinement
  • R[F2 > 2[sigma](F2)] = 0.050

  • wR(F2) = 0.118

  • S = 1.10

  • 2305 reflections

  • 203 parameters

  • 2 restraints

  • H-atom parameters constrained

  • [Delta][rho]max = 1.20 e Å-3

  • [Delta][rho]min = -0.57 e Å-3

  • Absolute structure: Flack (1983[Flack, H. D. (1983). Acta Cryst. A39, 876-881.]), 912 Friedel pairs

  • Flack parameter: 0.43 (3)

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O5-H5A...O4i 0.82 2.04 2.734 (7) 143
O5-H5B...O2 0.82 1.92 2.606 (7) 141
Symmetry code: (i) [x, -y+1, z+{\script{1\over 2}}].

Data collection: SMART (Bruker, 2003[Bruker (2003). SADABS, SAINT and SMART. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2003[Bruker (2003). SADABS, SAINT and SMART. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT (Bruker, 2003[Bruker (2003). SADABS, SAINT and SMART. Bruker AXS Inc., Madison, Wisconsin, USA.]); 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: LX2203 ).


Acknowledgements

We are grateful for financial support from the National Natural Science Foundation of China (grant No. 30970298), and we are also thankful for financial support from the Foundation of Shandong province (No. J11LF27) and the Foundation of Yantai City (No. 2011076).

References

Allendorf, M. D., Bauer, C. A., Bhakta, R. K. & Houk, R. J. T. (2009). Chem. Soc. Rev. 38, 1330-1352.  [ISI] [CrossRef] [PubMed] [ChemPort]
Bruker (2003). SADABS, SAINT and SMART. Bruker AXS Inc., Madison, Wisconsin, USA.
Evans, O. R. & Lin, W. (2002). Acc. Chem. Res. 35, 511-522.  [ISI] [CrossRef] [PubMed] [ChemPort]
Flack, H. D. (1983). Acta Cryst. A39, 876-881.  [CrossRef] [details]
Fujita, M., Tominaga, M., Hori, A. & Therrien, B. (2005). Acc. Chem. Res. 38, 371-380.  [ISI] [CrossRef]
He, Z., Wang, Z.-M., Gao, S. & Yan, C.-H. (2006). Inorg. Chem. 45, 6694-6705.  [ISI] [CSD] [CrossRef] [PubMed] [ChemPort]
Hou, G.-G., Ma, J.-P., Wang, L., Wang, P., Dong, Y.-B. & Huang, R.-Q. (2010). CrystEngComm, 12, 4287-4303.  [ISI] [CSD] [CrossRef] [ChemPort]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Thébault, F., Barnett, S. A., Blake, A. J., Wilson, C., Champness, N. R. & Schroder, M. (2006). Inorg. Chem. 45, 6179-6187.  [PubMed]


Acta Cryst (2012). E68, m91  [ doi:10.1107/S160053681105481X ]

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