Poly[tri-μ2-aqua-(μ3-pyridine-2,4-dicarboxyl­ato-κ4 N,O 2:O 2:O 2′)barium]

Hoda Pasdar; Shadi Siabi; Behrouz Notash; Hossein Aghabozorg; Naser Foroughifar

doi:10.1107/S1600536811020204

. 2011 Jun 4;67(Pt 7):m848. doi: 10.1107/S1600536811020204

Poly[tri-μ₂-aqua-(μ₃-pyridine-2,4-dicarboxylato-κ⁴ N,O ²:O ²:O ^2′)barium]

Hoda Pasdar ^a,^*, Shadi Siabi ^a, Behrouz Notash ^b, Hossein Aghabozorg ^a, Naser Foroughifar ^a

PMCID: PMC3151937 PMID: 21836851

Abstract

In the polymeric title compound, [Ba(C₇H₃NO₄)(H₂O)₃]_n, the Ba^II ion is ten-coordinated in an NO₉ environment by one N atom and three O atoms from three pyridine-2,4-dicarboxylate (pydc) ligands and six water molecules. The μ₃-pydc ligands and the bridging water molecules connect the Ba atoms into a layer parallel to (100). The crystal packing is stabilized by O—H⋯O and C—H⋯O hydrogen bonds.

Related literature

For related compounds with pyridine dicarboxylic acid derivatives, see: Aghabozorg et al. (2008 ▶, 2011a ▶,b ▶,c ▶,d ▶); Noro et al. (2005 ▶); Pasdar et al. (2011a ▶,b ▶); Wang et al. (2007 ▶).

Experimental

Crystal data

[Ba(C₇H₃NO₄)(H₂O)₃]
M _r = 356.48
Monoclinic,
a = 11.079 (2) Å
b = 13.714 (3) Å
c = 6.5961 (13) Å
β = 94.13 (3)°
V = 999.6 (3) Å³
Z = 4
Mo Kα radiation
μ = 4.00 mm⁻¹
T = 298 K
0.39 × 0.38 × 0.33 mm

Data collection

Stoe IPDS-2T diffractometer
Absorption correction: numerical (X-SHAPE and X-RED32; Stoe & Cie, 2005 ▶) T _min = 0.410, T _max = 0.460
7321 measured reflections
2681 independent reflections
2515 reflections with I > 2σ(I)
R _int = 0.041

Refinement

R[F ² > 2σ(F ²)] = 0.023
wR(F ²) = 0.057
S = 1.10
2681 reflections
170 parameters
1 restraint
H atoms treated by a mixture of independent and constrained refinement
Δρ_max = 2.20 e Å⁻³
Δρ_min = −0.60 e Å⁻³

Data collection: X-AREA (Stoe & Cie, 2005 ▶); cell refinement: X-AREA; data reduction: X-AREA; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: ORTEP-3 (Farrugia, 1997 ▶); software used to prepare material for publication: WinGX (Farrugia, 1999 ▶).

Supplementary Material

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536811020204/hy2431sup1.cif

e-67-0m848-sup1.cif^{(21.2KB, cif)}

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811020204/hy2431Isup2.hkl

e-67-0m848-Isup2.hkl^{(131.7KB, hkl)}

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

Table 1. Hydrogen-bond geometry (Å, °).

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
C5—H5⋯O2ⁱ	0.93	2.48	3.161 (3)	130
O5—H5A⋯O1ⁱⁱ	0.77 (5)	2.14 (4)	2.881 (3)	162 (4)
O5—H5B⋯O4ⁱⁱⁱ	0.77 (5)	2.02 (5)	2.785 (3)	174 (4)
O6—H6A⋯O4^iv	0.91 (4)	2.03 (4)	2.865 (3)	151 (3)
O6—H6B⋯O3^v	0.76 (4)	2.08 (4)	2.816 (3)	167 (4)
O7—H7A⋯O3^v	0.85 (5)	1.96 (5)	2.809 (3)	175 (4)
O7—H7B⋯O4^vi	0.75 (4)	2.11 (4)	2.810 (3)	155 (4)

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Symmetry codes: (i) Inline graphic ; (ii) ; (iii) ; (iv) ; (v) ; (vi) .

Acknowledgments

The authors gratefully acknowledge the Islamic Azad University, North Tehran Branch, for financial support.

supplementary crystallographic information

Comment

Pyridine dicarboxylic acid derivatives, depending on the composition and situation of carboxylic groups and the number of deprotonated carboxylic groups, can form wide variety of compounds from organic proton transfer compounds (Aghabozorg et al., 2011a,c,d) to discrete coordination compounds (Aghabozorg et al., 2008, 2011b; Noro et al., 2005; Pasdar et al., 2011a) and coordination polymers (Pasdar et al., 2011b).

The asymmetric unit of the title compound is shown in Fig. 1. Two carboxylate groups of the pyridine-2,4-dicarboxylate (pydc) ligand are deprotonated and Ba^II ion is ten-coordinated in an NO₉ environment (Fig. 2). The crystal structure shows that the compound is a two-dimensional polymer (Fig. 3). O—H···O and C—H···O hydrogen bonds stabilize the crystal packing (Table 1).

Experimental

A mixture of Ba(NO₃)₂ (0.132 g), pyridine-2,4-dicarboxylic acid (0.085 g), 2,2'-bipyridine (0.156 g) in H₂O (60 ml) was stirred at 40°C for 1 h. The solution was filtered, and the filtrate was stand at room temperature. After two weaks, colorless block-shaped crystals of the title compound were obtained.