Startseite Crystal structure of poly[aqua-(μ3-pyridine-3,5-dicarboxylato-κ5O,O′:O′′,O′′′,N)zinc(II)], C7H7NO6Zn
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Crystal structure of poly[aqua-(μ3-pyridine-3,5-dicarboxylato-κ5O,O′:O′′,O′′′,N)zinc(II)], C7H7NO6Zn

  • Dong-Mi Li EMAIL logo , Xue-Li Xu und Shi-Hui Li
Veröffentlicht/Copyright: 21. November 2017

Abstract

C7H7NO6Zn, monoclinic, C2/c (no. 15), a = 10.009(10) Å, b = 11.907(12) Å, c = 7.328(7) Å, β = 105.050(12)°, V = 843.3(15) Å3, Z = 2, Rgt(F) = 0.0681, wRref(F2) = 0.1757, T = 296(2) K.

CCDC no.: 1583847

A part of the 2D polymeric structure of the title compound is shown in the figure. Tables 1 and 2 contain details of the measurement method and a list of the atoms including atomic coordinates and displacement parameters.

Table 1:

Data collection and handling.

Crystal:Colourless block
Size:0.41 × 0.35 × 0.28 mm
Wavelength:Mo Kα radiation (0.71073 Å)
μ:29.2 cm−1
Diffractometer, scan mode:Bruker APEX-II, φ and ω
2θmax, completeness:51°, >99%
N(hkl)measured, N(hkl)unique, Rint:3027, 791, 0.072
Criterion for Iobs, N(hkl)gt:Iobs > 2 σ(Iobs), 612
N(param)refined:71
Programs:Bruker programs [1], SHELX [2]
Table 2:

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2).

AtomxyzUiso*/Ueq
Zn10.50000.65492(9)0.75000.0223(5)
N10.00000.3402(6)0.75000.0229(18)
O10.5329(6)0.6660(4)1.0397(7)0.0286(13)
H1A0.59510.71741.08770.043*
H1B0.56270.60181.09440.043*
O20.3574(5)0.5235(4)0.7503(7)0.0290(12)
O30.2390(6)0.6799(4)0.6998(9)0.0350(14)
C10.2447(7)0.5766(6)0.7268(10)0.0247(17)
C20.1159(7)0.5148(6)0.7359(9)0.0208(16)
C30.1107(6)0.3983(6)0.7325(10)0.0201(16)
H30.18740.35890.71750.024*
C40.00000.5731(8)0.75000.019(2)
H40.00000.65120.75000.023*

Source of materials

A mixture of Zn(OAc)2⋅2H2O (22 mg, 0.1 mmol), pyridine-3,5-dicarboxylic acid (0.1 mmol, 232 mg) and distilled water (10 mL) was heated in a 25 mL stainless steel reactor with a Teflon liner at 433 K for 47 h, followed by slow cooling to room temperature. Colourless crystals of the title compound formed.

Experimental details

C-bound hydrogen atoms were placed in calculated positions and were included in the refinement in the riding model approximation, with Uiso(H) set to 1.2Ueq(C).

Comment

The design and synthesis of coordination polymers (CPs) results from their potential applications in gas storage, molecular sieves, catalysis, drug delivery, nonlinear optics, and molecular sensing, but also because of their topologies [3], [4], [5]. Over the past decades, numerous CPs have been constructed, and crystal engineering has reached a level that some CPs with specific topologies can be designed by the judicious selection of metal ions and organic ligands [6], [7], [8]. However, it still remains a challenge to predict the structure and property of coordination polymers because of many factors involved in the formation such as the bonding capabilities of the metal ions (node) and ligands (linker), supramolecular interaction, and many other factors [9, 10] . One strategy is to perform reactions with mixed-ligands such as polycarboxylate and N-containing ligands, and a great number of novel intriguing structures are obtained [11], which indicates that the introduction of N-containing auxiliary ligands into a metal-polycarboxylate system often leads to structural diversity.

The asymmetric unit of the title structure contains one half of a Zn(II) ion, one half pyridine-3,5-dicarboxylate ligand as a bridging ligand to construct a new coordination polymer and one water molecule. The zinc atom is seven-coordinated by four oxygen atoms from pyridine-3,5-dicarboxylate ligands. The Zn—O(1) bond length is 2.066(6) Å, the Zn—O(2) bond length is 2.119(5) Å, respectively, which is in the typical range [12]. The coordinations result in a 2D-network. In addition, there are intermolecular hydrogen bonds between coordinated water molecules with adjacent pyridine-3,5-dicarboxylate anions: d(O(1)⋅⋅⋅O(2)A) = 2.791(7) Å, d(O(1)⋅⋅⋅O(3)B) = 2.782(8) Å. Symmetry codes: A: −x + 1, −y + 1, −z + 2; B: x + 1/2, −y + 3/2, z + 1/2. These interactions result in an infinite three dimensional architecture.

Acknowledgements

This work was supported by the Institutions of higher learning key scientific research project of Henan Province (18B150015).

References

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Received: 2017-6-29
Accepted: 2017-11-3
Published Online: 2017-11-21
Published in Print: 2018-1-26

©2018 Dong-Mi Li et al., published by De Gruyter, Berlin/Boston

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Artikel in diesem Heft

  1. Cover and Frontmatter
  2. Editorial 2018
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  4. Crystal structure of aqua-bis{[2,6-dimethyl-N-(pyridin-2-ylmethylene)aniline-κ2N,N′]}zinc(II) triflate monohydrate [ZnC29H31N4O]CF3SO3⋅H2O
  5. Crystal structure of (E)-1-(4-{[(E)-4-Diethylamino-2-hydroxybenzene methylene]amino}phenyl)ethanone methoxy oxime, C20H27ClN3O3
  6. Crystal structure of (E)-1-(4-(((E)-4-(diethylamino)-2-hydroxybenzylidene)amino)phenyl)ethan-1-one oxime, C19H23N3O2
  7. Crystal structure of poly[(μ2-1,4-bis((2-ethyl-1H-benzo[d]imidazol-1-yl)methyl)benzene-κ2N:N′)-(μ2-4,4′-sulfonyldibenzoato-κ2O:O′)zinc(II)], C40H34N4O6SZn
  8. Crystal structure of catena-poly[diaqua(μ3-pyrazine-2,3-dicarboxylato-κ4O,N:O′:O′′)zinc(II)] 1.25 hydrate, C6H8.5N2O7.25Zn
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  10. Crystal structure of bis(μ2-methanolato-κ2O:O)-bis(methanol-κ1O)-bis{3-((4-methoxy-2-oxidobenzylidene)amino)-2-oxo-2H-chromen-4-olato-κ3O,O′,N}dichromium(III), C38H36Cr2N2O14
  11. Crystal structure of poly[aqua-(μ3-pyridine-3,5-dicarboxylato-κ5O,O′:O′′,O′′′,N)zinc(II)], C7H7NO6Zn
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  13. Crystal structure of bis{5-(diethylamino)-2-(((2-oxo-2H-chromen-6-yl)imino)methyl)phenolato-κ2O,N}cobalt(II), C40H38CoN4O6
  14. Crystal structure of diaqua-bis(N,N-dimethylformamide-κ1O)-bis{3-((5-chloro-2-oxidobenzylidene)amino)-2-oxo-2H-chromen-4-olato-κ4N,O,O′:O′}dinickel(II), C38H34Ni2Cl2N4O12
  15. Crystal structure of tetrakis(methanol-κO)bis{3-((4-methoxy-2-oxidobenzylidene)amino)-2-oxo-2H-chromen-4-olato-κ3O,N,O′}bicobalt(II), C38H38Co2N2O14
  16. Crystal structure of (S)-tert-butyl-(1-hydroxypropan-2-yl)carbamate, C8H17NO3
  17. Crystal structure of 4-(4′-(pyridin-4-yl)-[1,1′-biphenyl]-4-yl)pyridin-1-ium catena-poly[{5-carboxy-4′-methyl-[1,1′-biphenyl]-3-carboxylato-κ2O,O′}-(μ2-4′-methyl-[1,1′-biphenyl]-3,5-dicarboxylato-κ4O,O′:O′′,O′′′)lead(II)], C52H40N2O9Pb
  18. Crystal structure of catena-poly[diaqua-(μ2-5-methylisophthalato-κ2O:O′)(μ2-1,4-bis((1H-1,2,4-triazol-1-yl)methyl)benzene-κ2N:N′)], NiC21H22O6N6
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  26. Crystal structure of pyrimidine-2,5-dicarboxylic acid 1.5 hydrate, C12H14N4O11
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