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Volume 69 
Part 2 
Page m127  
February 2013  

Received 9 January 2013
Accepted 22 January 2013
Online 31 January 2013

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.003 Å
R = 0.028
wR = 0.105
Data-to-parameter ratio = 11.6
Details
Open access

Diaqua(5-carboxybenzene-1,3-dicarboxylato-[kappa]O1)[8-ethyl-5-oxo-2-(piperazin-4-ium-1-yl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylato-[kappa]2O5,O6]zinc monohydrate

aCollege of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715, People's Republic of China
Correspondence e-mail: xiaodr98@yahoo.com.cn

In the title compound, [Zn(C14H17N5O3)(C9H4O6)(H2O)2]·H2O, the complex molecule exists in a zwitterionic form. The ZnII ion exhibits a distorted tetragonal-pyramidal geometry, being coordinated by two O atoms from the zwitterionic 8-ethyl-5-oxo-2-(piperazin-4-ium-1-yl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate (L) ligand, one O atom from the 5-carboxybenzene-1,3-dicarboxylate dianion, [Hbtc]2-, and two O atoms from two aqua ligands. In the crystal, N-H...O and O-H...O hydrogen bonds link the components into a three-dimensional structure. The crystal packing exhibits [pi]-[pi] interactions between the aromatic rings, with centroid-centroid distances in the range 3.466 (3)-3.667 (3) Å.

Related literature

For general background to the use of quinolones in the treatment of infections, see: Mizuki et al. (1996[Mizuki, Y., Fujiwara, I. & Yamaguchi, T. (1996). J. Antimicrob. Chemother. 37, Suppl. A, 41-45.]). For the crystal structure of a related compound, see: Zhang et al. (2011[Zhang, G.-J., He, J.-H., Yan, S.-W., Ye, Z.-L. & Xin, G.-H. (2011). Acta Cryst. E67, o1011-o1012.]).

[Scheme 1]

Experimental

Crystal data
  • [Zn(C14H17N5O3)(C9H4O6)(H2O)2]·H2O

  • Mr = 630.87

  • Monoclinic, P 21 /c

  • a = 13.5019 (11) Å

  • b = 12.5743 (10) Å

  • c = 17.7314 (10) Å

  • [beta] = 125.575 (4)°

  • V = 2448.5 (3) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 1.08 mm-1

  • T = 293 K

  • 0.42 × 0.38 × 0.35 mm

Data collection
  • Bruker APEX CCD area-detector diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2001[Bruker (2001). SAINT, SMART and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.659, Tmax = 0.703

  • 12140 measured reflections

  • 4299 independent reflections

  • 3894 reflections with I > 2[sigma](I)

  • Rint = 0.019

Refinement
  • R[F2 > 2[sigma](F2)] = 0.028

  • wR(F2) = 0.105

  • S = 0.86

  • 4299 reflections

  • 370 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.30 e Å-3

  • [Delta][rho]min = -0.29 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
N1-H1A...O2i 0.90 1.96 2.821 (2) 160
N1-H1B...O8ii 0.90 2.20 2.930 (2) 138
O9-H9A...O7iii 0.85 1.76 2.5722 (19) 158
OW1-HW1A...O5ii 0.82 1.83 2.647 (2) 176
OW2-HW2A...O6ii 0.82 1.85 2.674 (2) 174
OW3-HW3A...O3iv 0.84 2.27 2.977 (2) 142
OW3-HW3B...OW1v 0.84 2.37 3.159 (2) 156
OW2-HW2B...O2vi 0.83 1.89 2.715 (2) 169
Symmetry codes: (i) x+1, y, z; (ii) [-x, y-{\script{1\over 2}}, -z+{\script{1\over 2}}]; (iii) [-x-1, y-{\script{1\over 2}}, -z+{\script{1\over 2}}]; (iv) -x+1, -y+1, -z+1; (v) [x+1, -y+{\script{1\over 2}}, z+{\script{1\over 2}}]; (vi) [-x, y+{\script{1\over 2}}, -z+{\script{1\over 2}}].

Data collection: SMART (Bruker, 2001[Bruker (2001). SAINT, SMART and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2001[Bruker (2001). SAINT, SMART and SADABS. 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: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); software used to prepare material for publication: SHELXL97.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: CV5383 ).


Acknowledgements

This work was supported financially by the Science and Technology Foundation of Southwest University (grant No. SWUB2007035) and the Science and Technology Innovation Foundation for Students of Southwest University.

References

Bruker (2001). SAINT, SMART and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
Mizuki, Y., Fujiwara, I. & Yamaguchi, T. (1996). J. Antimicrob. Chemother. 37, Suppl. A, 41-45.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Zhang, G.-J., He, J.-H., Yan, S.-W., Ye, Z.-L. & Xin, G.-H. (2011). Acta Cryst. E67, o1011-o1012.  [CrossRef] [details]


Acta Cryst (2013). E69, m127  [ doi:10.1107/S1600536813002122 ]

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