Poly[(acetato-κ2O,O′)aqua­(μ4-1H-benzimidazole-5,6-dicarboxyl­ato-κ5N3:O5,O5′:O5,O6:O6′)praseodymium(III)]

Pan, Z.-Y.; Chen, J.-H.; Lin, J.-F.; Xu, X.; Luo, Y.-F.

doi:10.1107/S1600536810036986

Volume 66
Part 10
Page m1302
October 2010

Received 20 August 2010
Accepted 15 September 2010
Online 25 September 2010

Key indicators
Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.005 Å
Disorder in main residue
R = 0.028
wR = 0.072
Data-to-parameter ratio = 11.7
Details

Poly[(acetato-²O,O')aqua(₄-1H-benzimidazole-5,6-dicarboxylato-⁵N³:O⁵,O^5':O⁵,O⁶:O^6')praseodymium(III)]

Zi-Yu Pan,^a Jin-Hua Chen,^a Jian-Fen Lin,^a Xuan Xu ^a ^* and Yi-Fan Luo ^a

^aSchool of Chemistry and Environment, South China Normal University, Guangzhou 510006, People's Republic of China
Correspondence e-mail: xuxuan2004@yahoo.com.cn

In the title complex, [Pr(C₉H₄N₂O₄)(C₂H₃O₂)(H₂O)]_n, the Pr^III ion is coordinated by five O atoms and one N atom from four benzimidazole-5,6-dicarboxylate ligands, two O atoms from an acetate ligand and one water molecule, giving a tricapped trigonal-prismatic geometry. The benzimidazole-5,6-dicarboxylate and acetate ligands connect the Pr^III ions, forming a layer in the ac plane; the layers are further linked by N-HO and O-HO hydrogen bonding and [pi] - [pi] stacking interactions between neighboring pyridine rings [the centroid-centroid distance is 3.467 (1) Å], assembling a three-dimensional supramolecular network. The acetate methyl group is disordered over two positions with site-occupancy factors of 0.75 and 0.25.

Related literature

For related structures, see: Gao et al. (2008); Lo et al. (2007); Wang et al. (2009); Wei et al. (2008); Yao et al. (2008); Zhai (2009).

Experimental

Crystal data

[Pr(C₉H₄N₂O₄)(C₂H₃O₂)(H₂O)]
M_r = 422.11
Triclinic, $[P \overline 1]$
a = 7.4284 (5) Å
b = 9.0109 (7) Å
c = 9.7239 (7) Å
= 87.075 (1)°
= 86.498 (1)°
= 84.274 (1)°
V = 645.77 (8) Å³
Z = 2
Mo K radiation
= 3.81 mm^-1
T = 296 K
0.26 × 0.22 × 0.19 mm

Data collection

Bruker SMART APEX CCD diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 2004) T_min = 0.386, T_max = 0.485
3963 measured reflections
2327 independent reflections
2184 reflections with I > 2(I)
R_int = 0.028

Refinement

R[F² > 2(F²)] = 0.028
wR(F²) = 0.072
S = 1.04
2327 reflections
199 parameters
22 restraints
H atoms treated by a mixture of independent and constrained refinement
_max = 1.23 e Å^-3
_min = -1.45 e Å^-3

Table 1
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
N1-H1O6ⁱ	0.85 (2)	1.90 (3)	2.712 (5)	159 (5)
O1W-H1WO2ⁱⁱ	0.83 (2)	2.06 (3)	2.854 (4)	159 (6)
O1W-H2WO5ⁱⁱⁱ	0.84 (2)	1.96 (2)	2.794 (4)	176 (5)
Symmetry codes: (i) x-1, y, z+1; (ii) x+1, y, z; (iii) -x+1, -y, -z.

Data collection: APEX2 (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL.

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: PK2264 ).

Acknowledgements

The authors acknowledge the Natural Science Foundation of Guangdong Province (No. 9151063101000037) for supporting this work.

References

Bruker (2004). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
Gao, Q., Gao, W.-H., Zhang, C.-Y. & Xie, Y.-B. (2008). Acta Cryst. E64, m928.
Lo, Y.-L., Wang, W.-C., Lee, G.-A. & Liu, Y.-H. (2007). Acta Cryst. E63, m2657-m2658.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Wang, H., Song, W.-D., Li, S.-J., Qin, P.-W. & Hu, S.-W. (2009). Acta Cryst. E65, m1258.
Wei, Y.-Q., Yu, Y.-F. & Wu, K.-C. (2008). Cryst. Growth Des. 8, 2087-2089.
Yao, Y.-L., Che, Y.-X. & Zheng, J.-M. (2008). Cryst. Growth Des. 8, 2299-2306.
Zhai, H. (2009). Acta Cryst. E65, m1483.

metal-organic compounds

Poly[(acetato-2O,O')aqua(4-1H-benzimidazole-5,6-dicarboxylato-5N3:O5,O5':O5,O6:O6')praseodymium(III)]