catena-Poly[[diaqua­bis­{μ2-3,5-bis­[(pyridin-4-yl)methyl­amino]­benzoato}nickel] monohydrate]

Hai-Wei Kuai; Xiao-Chun Cheng

doi:10.1107/S1600536811038633

. 2011 Sep 30;67(Pt 10):m1458–m1459. doi: 10.1107/S1600536811038633

catena-Poly[[diaquabis{μ₂-3,5-bis[(pyridin-4-yl)methylamino]benzoato}nickel] monohydrate]

Hai-Wei Kuai ^a,^*, Xiao-Chun Cheng ^a

PMCID: PMC3201333 PMID: 22064371

Abstract

In the title coordination polymer, {[Ni(C₁₉H₁₇N₄O₂)₂(H₂O)₂]·H₂O}_n, the Ni²⁺ cation is located on an inversion center and coordinated by two carboxylate O atoms from two different 3,5-bis(pyridin-4-ylmethylamino)benzoate anions, two O atoms from two coordinated water molecules and two N atoms from two different 3,5-bis(pyridin-4-ylmethylamino)benzoate anions, displaying a slightly distorted NiN₂O₄ octahedral geometry. Each 3,5-bis(pyridin-4-ylmethylamino)benzoate anion acts as a μ₂-bridge, linking different nickel ions into a chain along [010]. In the crystal, adjacent chains are further linked through N—H⋯O, O—H⋯O, O—H⋯N and C—H⋯O hydrogen bonds into a three-dimensional network. The coordinated water molecules and a disordered water molecule of hydration with 0.50 site occupancy play an important role in the formation of these hydrogen-bonding interactions.

Related literature

For background to metal-organic hybrid materials, see: Bradshaw et al. (2005 ▶); Das & Bharadwaj (2009 ▶); Hua et al. (2010 ▶). For the use of N-, or O- multidentate donor ligands as building blocks in the construction of infinite frameworks, see: Peng et al. (2010 ▶). For related structures, see: Chen et al. (2009 ▶); Kuai et al. (2011 ▶).

Experimental

Crystal data

[Ni(C₁₉H₁₇N₄O₂)₂(H₂O)₂]·H₂O
M _r = 779.49
Monoclinic,
a = 10.7786 (10) Å
b = 9.3152 (9) Å
c = 18.1211 (17) Å
β = 92.324 (1)°
V = 1817.9 (3) Å³
Z = 2
Mo Kα radiation
μ = 0.60 mm⁻¹
T = 293 K
0.22 × 0.20 × 0.18 mm

Data collection

Bruker APEXII CCD area-detector diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T _min = 0.880, T _max = 0.900
11129 measured reflections
4300 independent reflections
2688 reflections with I > 2σ(I)
R _int = 0.061

Refinement

R[F ² > 2σ(F ²)] = 0.043
wR(F ²) = 0.094
S = 0.90
4300 reflections
250 parameters
H-atom parameters constrained
Δρ_max = 0.44 e Å⁻³
Δρ_min = −0.47 e Å⁻³

Data collection: APEX2 (Bruker, 2008 ▶); cell refinement: SAINT (Bruker, 2008 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: DIAMOND (Brandenburg, 2000 ▶); software used to prepare material for publication: SHELXTL (Sheldrick, 2008 ▶).

Supplementary Material

Crystal structure: contains datablock(s) I, Global. DOI: 10.1107/S1600536811038633/pv2448sup1.cif

e-67-m1458-sup1.cif^{(21.6KB, cif)}

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811038633/pv2448Isup2.hkl

e-67-m1458-Isup2.hkl^{(210.7KB, hkl)}

Supplementary material file. DOI: 10.1107/S1600536811038633/pv2448Isup4.cdx

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
N12—H10⋯O3ⁱ	0.92	2.13	3.023 (2)	163
O3—H18⋯O2	0.86	1.77	2.627 (2)	169
O4—H21⋯O2ⁱⁱ	0.90	2.09	2.701 (5)	125
O4—H20⋯O2ⁱⁱⁱ	1.06	1.72	2.690 (5)	150
O3—H19⋯N31^iv	0.97	1.87	2.787 (3)	156
C2—H1⋯O4^v	0.93	2.58	3.505 (6)	172
C37—H16⋯O4^v	0.97	2.47	3.440 (8)	176

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

Acknowledgments

The authors gratefully acknowledge the Natural Science Foundation of Jiangsu Province of China (BK2008195) for financial support of this work.

supplementary crystallographic information

Comment

During the past few decades, growing interests have been focused on the rapidly expanding field of crystal engineering of metal-organic frameworks (MOFs) due to their intriguing architectures as well as their tremendous potential applications in heterogeneous catalysis, ion-recognition, nonlinear optics and molecular adsorption (Bradshaw et al., 2005; Das & Bharadwaj, 2009; Hua et al., 2010). One of the effective strategies for construction of such polymers is to select suitable multidentate organic ligands as building blocks to link metal centers into infinite framework. Among popularly employed organic ligands, N–, or O– multidentate donor ligands are regarded as excellent candidates for building the blocks of desirable frameworks (Peng et al., 2010). Herein, we report the crystal structure of the title coordination polymer.

The asymmetric unit of the title complex consists of half of a nickel ion, a 3,5-bis(pyridin-4-ylmethylamino)benzoate anion, a coordinated water molecule, and one half water molecule of crystallization. The Ni ion is located on an inversion center and coordinated by two carboxylate O atoms from two different 3,5-bis(pyridin-4-ylmethylamino)benzoate anions, two O atoms from two coordinated water molecules, and two N atoms from two different 3,5-bis(pyridin-4-ylmethylamino)benzoate anions, displaying a slightly distorted NiN₂O₄ octahedral geometry. (Fig. 1). Each 3,5-bis(pyridin-4-ylmethylamino)benzoate anion acts as a µ₂-bridge, linking different nickel ions to form a one-dimensional chain (Fig. 2). In the crystal structure, adjacent chains are further linked through N—H···O, O—H···O, O—H···N and C—H···O hydrogen bonds into a three-dimensional network (Fig. 3 and Table 1). Water molecules as donor or acceptor, including coordinated water molecules and lattice water molecule, play very important roles in the formation of these hydrogen bonding interactions.

Experimental

A mixture of nickel nitrate hexahydrate (29.1 mg, 0.1 mmol), 3,5-bis(pyridin-4-ylmethylamino)benzoic acid (33.4 mg, 0.1 mmol), and potassium hydroxide (5.61 mg, 0.1 mmol) in 8 ml H₂O was sealed in a 16 ml Teflon-lined stainless steel container and heated to 373 K for 3 days. After cooling to the room temperature, green block crystals of the title complex were obtained.