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Volume 68 
Part 1 
Pages m41-m42  
January 2012  

Received 20 November 2011
Accepted 7 December 2011
Online 10 December 2011

Key indicators
Single-crystal X-ray study
T = 296 K
Mean [sigma](C-C) = 0.004 Å
R = 0.021
wR = 0.050
Data-to-parameter ratio = 10.3
Details
Open access

Pentaaqua(5-carboxypyridine-2-carboxylato-[kappa]2N,O2)(pyridine-2,5-dicarboxylato-[kappa]2N,O2)cerium(III) tetrahydrate

aInstitute of Environmental and Municipal Engineering, North China University of Water Conservancy and Electric Power, Zhengzhou 450011, People's Republic of China, and bHenan Museum, Zhengzhou 450001, People's Republic of China
Correspondence e-mail: hbsymaning@163.com

In the title compound, [Ce(C7H3NO4)(C7H4NO4)(H2O)5]·4H2O, the Ce3+ ion is nine-coordinated by two O atoms and two N atoms from one single and from one double deprotonated pyridine-2,5-dicarboxylate ligand and five water molecules in a distorted monocapped square-antiprismatic geometry. In the crystal, extensive O-H...O hydrogen-bonding interactions result in a three-dimensional supramolecular architecture.

Related literature

For luminescent lanthanide complexes, see: Faulkner & Pope (2003[Faulkner, S. & Pope, S. A. P. (2003). J. Am. Chem. Soc. 125, 10526-10527.]). For carboxylic complexes of lanthanides, see: Cao et al. (2002[Cao, R., Sun, D. F., Liang, Y. C., Hong, M. C., Tatsumi, K. & Shi, Q. (2002). Inorg. Chem. 41, 2087-2094.]). For a related europium structure, see: Song et al. (2005[Song, Y., Yan, B. & Chen, Z. (2005). J. Coord. Chem. 58, 811-816.]).

[Scheme 1]

Experimental

Crystal data
  • [Ce(C7H3NO4)(C7H4NO4)(H2O)5]·4H2O

  • Mr = 633.48

  • Monoclinic, C 2/c

  • a = 14.0652 (10) Å

  • b = 9.6485 (7) Å

  • c = 33.345 (2) Å

  • [beta] = 93.650 (1)°

  • V = 4516.0 (6) Å3

  • Z = 8

  • Mo K[alpha] radiation

  • [mu] = 2.10 mm-1

  • T = 296 K

  • 0.36 × 0.24 × 0.17 mm

Data collection
  • Bruker SMART APEX CCD diffractometer

  • Absorption correction: multi-scan (SADABS; Sheldrick, 2001[Sheldrick, G. M. (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.518, Tmax = 0.716

  • 11155 measured reflections

  • 3961 independent reflections

  • 3705 reflections with I > 2[sigma](I)

  • Rint = 0.019

Refinement
  • R[F2 > 2[sigma](F2)] = 0.021

  • wR(F2) = 0.050

  • S = 1.07

  • 3961 reflections

  • 383 parameters

  • 28 restraints

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

  • [Delta][rho]max = 0.45 e Å-3

  • [Delta][rho]min = -0.50 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O1W-H1WA...O8W 0.83 (1) 1.94 (1) 2.747 (3) 165 (3)
O1W-H1WB...O3i 0.83 (1) 1.81 (1) 2.630 (3) 170 (3)
O2W-H2WA...O6W 0.83 (1) 1.96 (1) 2.779 (3) 167 (3)
O2W-H2WB...O6Wii 0.83 (1) 2.11 (2) 2.898 (3) 159 (3)
O3W-H3WA...O7W 0.83 (1) 1.98 (1) 2.816 (3) 177 (3)
O3W-H3WB...O4iii 0.83 (1) 2.01 (1) 2.823 (3) 165 (4)
O4W-H4WA...O7Wiv 0.83 (1) 1.86 (1) 2.687 (3) 175 (3)
O4W-H4WB...O9W 0.83 (1) 1.88 (1) 2.689 (3) 166 (3)
O5W-H5WA...O8v 0.83 (1) 1.96 (1) 2.789 (3) 175 (3)
O5W-H5WB...O2vi 0.83 (1) 2.01 (1) 2.821 (3) 167 (4)
O6W-H6WA...O2vi 0.83 (1) 2.04 (2) 2.823 (3) 157 (3)
O6W-H6WB...O3vii 0.83 (1) 1.97 (3) 2.698 (3) 146 (4)
O7W-H7WA...O8Wvii 0.83 (1) 1.94 (1) 2.747 (4) 164 (3)
O7W-H7WB...O6viii 0.83 (1) 2.28 (2) 3.054 (3) 157 (5)
O7W-H7WB...O8v 0.83 (1) 2.45 (4) 2.898 (3) 115 (3)
O8W-H8WA...O2ix 0.82 (1) 2.00 (2) 2.765 (3) 155 (3)
O8W-H8WA...O1ix 0.82 (1) 2.64 (2) 3.364 (3) 148 (3)
O8W-H8WB...O7ix 0.83 (1) 2.12 (2) 2.901 (3) 158 (4)
O9W-H9WA...O4x 0.83 (1) 1.94 (1) 2.750 (3) 167 (4)
O9W-H9WB...O5Wxi 0.82 (1) 2.33 (2) 3.087 (4) 154 (4)
O7-H7...O6xii 0.82 (1) 1.71 (1) 2.526 (3) 173 (5)
Symmetry codes: (i) -x+2, -y, -z+1; (ii) [-x+{\script{3\over 2}}, -y-{\script{1\over 2}}, -z+1]; (iii) -x+2, -y-1, -z+1; (iv) [x+{\script{1\over 2}}, y+{\script{1\over 2}}, z]; (v) [-x+{\script{3\over 2}}, y+{\script{1\over 2}}, -z+{\script{1\over 2}}]; (vi) [x-{\script{1\over 2}}, y+{\script{1\over 2}}, z]; (vii) [x-{\script{1\over 2}}, y-{\script{1\over 2}}, z]; (viii) [-x+{\script{3\over 2}}, y-{\script{1\over 2}}, -z+{\script{1\over 2}}]; (ix) x, y+1, z; (x) [-x+{\script{5\over 2}}, -y-{\script{1\over 2}}, -z+1]; (xi) [x+{\script{1\over 2}}, y-{\script{1\over 2}}, z]; (xii) x, y-1, z.

Data collection: SMART (Bruker, 2001[Bruker (2001). SAINT-Plus and SMART. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT-Plus (Bruker, 2001[Bruker (2001). SAINT-Plus and SMART. 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: PLATON (Spek, 2009[Spek, A. L. (2009). Acta Cryst. D65, 148-155.]); software used to prepare material for publication: PLATON.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: EZ2275 ).


Acknowledgements

This work was supported financially by the North China University of Water Conservancy and Electric Power, China.

References

Bruker (2001). SAINT-Plus and SMART. Bruker AXS Inc., Madison, Wisconsin, USA.
Cao, R., Sun, D. F., Liang, Y. C., Hong, M. C., Tatsumi, K. & Shi, Q. (2002). Inorg. Chem. 41, 2087-2094.  [ISI] [CSD] [CrossRef] [PubMed] [ChemPort]
Faulkner, S. & Pope, S. A. P. (2003). J. Am. Chem. Soc. 125, 10526-10527.  [ISI] [CrossRef] [PubMed] [ChemPort]
Sheldrick, G. M. (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Song, Y., Yan, B. & Chen, Z. (2005). J. Coord. Chem. 58, 811-816.  [ISI] [CSD] [CrossRef] [ChemPort]
Spek, A. L. (2009). Acta Cryst. D65, 148-155.  [ISI] [CrossRef] [details]


Acta Cryst (2012). E68, m41-m42   [ doi:10.1107/S1600536811052688 ]

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