Penta­aqua­(5-carb­oxy­pyridine-2-carboxyl­ato-κ2N,O2)(pyridine-2,5-dicarboxyl­ato-κ2N,O2)cerium(III) tetra­hydrate

Ma, N.; Zhang, T.; Yang, G.-R.

doi:10.1107/S1600536811052688

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 (C-C) = 0.004 Å
R = 0.021
wR = 0.050
Data-to-parameter ratio = 10.3
Details

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

Ning Ma,^a ^* Tong Zhang ^b and Guang-Rui Yang ^a

^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-HO hydrogen-bonding interactions result in a three-dimensional supramolecular architecture.

Related literature

For luminescent lanthanide complexes, see: Faulkner & Pope (2003). For carboxylic complexes of lanthanides, see: Cao et al. (2002). For a related europium structure, see: Song et al. (2005).

Experimental

Crystal data

[Ce(C₇H₃NO₄)(C₇H₄NO₄)(H₂O)₅]·4H₂O
M_r = 633.48
Monoclinic, C 2/c
a = 14.0652 (10) Å
b = 9.6485 (7) Å
c = 33.345 (2) Å
= 93.650 (1)°
V = 4516.0 (6) Å³
Z = 8
Mo K radiation
= 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) T_min = 0.518, T_max = 0.716
11155 measured reflections
3961 independent reflections
3705 reflections with I > 2(I)
R_int = 0.019

Refinement

R[F² > 2(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
_max = 0.45 e Å^-3
_min = -0.50 e Å^-3

Table 1
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
O1W-H1WAO8W	0.83 (1)	1.94 (1)	2.747 (3)	165 (3)
O1W-H1WBO3ⁱ	0.83 (1)	1.81 (1)	2.630 (3)	170 (3)
O2W-H2WAO6W	0.83 (1)	1.96 (1)	2.779 (3)	167 (3)
O2W-H2WBO6Wⁱⁱ	0.83 (1)	2.11 (2)	2.898 (3)	159 (3)
O3W-H3WAO7W	0.83 (1)	1.98 (1)	2.816 (3)	177 (3)
O3W-H3WBO4ⁱⁱⁱ	0.83 (1)	2.01 (1)	2.823 (3)	165 (4)
O4W-H4WAO7W^iv	0.83 (1)	1.86 (1)	2.687 (3)	175 (3)
O4W-H4WBO9W	0.83 (1)	1.88 (1)	2.689 (3)	166 (3)
O5W-H5WAO8^v	0.83 (1)	1.96 (1)	2.789 (3)	175 (3)
O5W-H5WBO2^vi	0.83 (1)	2.01 (1)	2.821 (3)	167 (4)
O6W-H6WAO2^vi	0.83 (1)	2.04 (2)	2.823 (3)	157 (3)
O6W-H6WBO3^vii	0.83 (1)	1.97 (3)	2.698 (3)	146 (4)
O7W-H7WAO8W^vii	0.83 (1)	1.94 (1)	2.747 (4)	164 (3)
O7W-H7WBO6^viii	0.83 (1)	2.28 (2)	3.054 (3)	157 (5)
O7W-H7WBO8^v	0.83 (1)	2.45 (4)	2.898 (3)	115 (3)
O8W-H8WAO2^ix	0.82 (1)	2.00 (2)	2.765 (3)	155 (3)
O8W-H8WAO1^ix	0.82 (1)	2.64 (2)	3.364 (3)	148 (3)
O8W-H8WBO7^ix	0.83 (1)	2.12 (2)	2.901 (3)	158 (4)
O9W-H9WAO4^x	0.83 (1)	1.94 (1)	2.750 (3)	167 (4)
O9W-H9WBO5W^xi	0.82 (1)	2.33 (2)	3.087 (4)	154 (4)
O7-H7O6^xii	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); cell refinement: SAINT-Plus (Bruker, 2001); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: PLATON (Spek, 2009); 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.
Faulkner, S. & Pope, S. A. P. (2003). J. Am. Chem. Soc. 125, 10526-10527.
Sheldrick, G. M. (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Song, Y., Yan, B. & Chen, Z. (2005). J. Coord. Chem. 58, 811-816.
Spek, A. L. (2009). Acta Cryst. D65, 148-155.

metal-organic compounds

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