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Volume 69 
Part 10 
Page m538  
October 2013  

Received 1 September 2013
Accepted 5 September 2013
Online 12 September 2013

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.005 Å
R = 0.040
wR = 0.083
Data-to-parameter ratio = 10.1
Details
Open access

catena-Poly[[triaquacopper(II)]-[mu]-5-carboxybenzene-1,3-dicarboxylato-[kappa]2O1:O3]

aAir Force Service College, Xuzhou 221000, People's Republic of China, and bLogistics College, Beijing 100858, People's Republic of China
Correspondence e-mail: myhmayuhong@163.com

In the title complex, [Cu(C9H4O6)(H2O)3]n, the CuII cation exhibits a distorted square-pyramidal coordination geometry involving five O atoms from two monodentate 5-carboxybenzene-1,3-dicarboxylate anions and three water molecules. The 5-carboxybenzene-1,3-dicarboxylate anions bridge CuII cations into zigzag polymeric chains running along the b-axis direction. These chains are further linked by O-H...O hydrogen bonds between coordinating water molecules or carboxyl groups and carboxylate groups into a three-dimensional supramolecular architecture. In the crystal, [pi]-[pi] stacking is observed between parallel benzene rings of adjacent chains, the centroid-centroid distances being 3.584 (3) and 3.684 (3) Å.

Related literature

For background to complexes derived from 1,3,5-benzenetricarboxylic acid and for related structures, see: Lei et al. (2012[Lei, J.-W., Xie, C.-X. & Yang, H. (2012). Acta Cryst. E68, m697-m698.]); Liu (2012[Liu, K. (2012). Acta Cryst. E68, m415.]); Yao & Yuan (2011[Yao, X.-J. & Yuan, Q. (2011). Acta Cryst. E67, m1331-m1332.]).

[Scheme 1]

Experimental

Crystal data
  • [Cu(C9H4O6)(H2O)3]

  • Mr = 325.71

  • Monoclinic, P 21 /c

  • a = 6.8551 (14) Å

  • b = 18.892 (4) Å

  • c = 10.716 (3) Å

  • [beta] = 126.87 (2)°

  • V = 1110.2 (5) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 2.01 mm-1

  • T = 293 K

  • 0.24 × 0.21 × 0.21 mm

Data collection
  • Rigaku SCXmini diffractometer

  • Absorption correction: multi-scan (ABSCOR; Higashi, 1995[Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan.]) Tmin = 0.644, Tmax = 0.677

  • 9530 measured reflections

  • 1957 independent reflections

  • 1744 reflections with I > 2[sigma](I)

  • Rint = 0.047

Refinement
  • R[F2 > 2[sigma](F2)] = 0.040

  • wR(F2) = 0.083

  • S = 1.01

  • 1957 reflections

  • 193 parameters

  • 10 restraints

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

  • [Delta][rho]max = 0.42 e Å-3

  • [Delta][rho]min = -0.47 e Å-3

Table 1
Selected bond lengths (Å)

Cu1-O2 1.934 (2)
Cu1-O5i 1.917 (2)
Cu1-O1W 2.258 (3)
Cu1-O2W 1.987 (3)
Cu1-O3W 1.984 (3)
Symmetry code: (i) [-x+2, y-{\script{1\over 2}}, -z+{\script{3\over 2}}].

Table 2
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O3-H1...O1ii 0.83 (1) 1.80 (2) 2.570 (4) 153 (4)
O1W-H1WA...O1iii 0.84 (1) 2.37 (2) 3.077 (4) 142 (3)
O1W-H1WB...O4iv 0.83 (1) 1.97 (1) 2.801 (4) 171 (4)
O2W-H2WA...O6v 0.84 (1) 1.91 (2) 2.697 (4) 155 (4)
O2W-H2WB...O3vi 0.84 (1) 2.07 (2) 2.875 (4) 162 (3)
O3W-H3WA...O6vii 0.83 (1) 1.92 (2) 2.717 (4) 161 (4)
O3W-H3WB...O2viii 0.83 (1) 2.33 (2) 3.130 (4) 161 (3)
Symmetry codes: (ii) x-1, y, z-1; (iii) [x-1, -y+{\script{3\over 2}}, z-{\script{1\over 2}}]; (iv) [-x+1, y-{\script{1\over 2}}, -z+{\script{1\over 2}}]; (v) -x+2, -y+2, -z+1; (vi) [x+1, -y+{\script{3\over 2}}, z+{\script{1\over 2}}]; (vii) -x+1, -y+2, -z+1; (viii) [x, -y+{\script{3\over 2}}, z+{\script{1\over 2}}].

Data collection: CrystalClear (Rigaku, 2005[Rigaku (2005). CrystalClear. Rigaku Corporation, Tokyo, Japan.]); cell refinement: CrystalClear; data reduction: CrystalClear; 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: ORTEPII (Johnson, 1976[Johnson, C. K. (1976). ORTEPII. Report ORNL-5138. Oak Ridge National Laboratory, Tennessee, USA.]) and DIAMOND (Brandenburg, 1999[Brandenburg, K. (1999). DIAMOND. Crystal Impact GbR, Bonn, Germany.]); software used to prepare material for publication: SHELXL97.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: XU5736 ).


Acknowledgements

The authors acknowledge the Air Force Service College for supporting this work.

References

Brandenburg, K. (1999). DIAMOND. Crystal Impact GbR, Bonn, Germany.
Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan.
Johnson, C. K. (1976). ORTEPII. Report ORNL-5138. Oak Ridge National Laboratory, Tennessee, USA.
Lei, J.-W., Xie, C.-X. & Yang, H. (2012). Acta Cryst. E68, m697-m698.  [CSD] [CrossRef] [ChemPort] [IUCr Journals]
Liu, K. (2012). Acta Cryst. E68, m415.  [CSD] [CrossRef] [IUCr Journals]
Rigaku (2005). CrystalClear. Rigaku Corporation, Tokyo, Japan.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [ChemPort] [IUCr Journals]
Yao, X.-J. & Yuan, Q. (2011). Acta Cryst. E67, m1331-m1332.  [CSD] [CrossRef] [ChemPort] [IUCr Journals]


Acta Cryst (2013). E69, m538  [ doi:10.1107/S1600536813024781 ]

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