Home The crystal structure of poly[tetraaqua-tris(μ2-2,6-di(1H-imidazol-1-yl)naphthalene-κ2N:N′)-bis(thiophene-2,5-dicarboxylato-κ1O)]dicobalt(II), C30H24CoN6O6S
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The crystal structure of poly[tetraaqua-tris(μ2-2,6-di(1H-imidazol-1-yl)naphthalene-κ2N:N′)-bis(thiophene-2,5-dicarboxylato-κ1O)]dicobalt(II), C30H24CoN6O6S

  • Di Wang EMAIL logo
Published/Copyright: April 5, 2018

Abstract

C30H24CoN6O6S, monoclinic, P21/c (no. 14), a = 11.892(6) Å, b = 11.206(6) Å, c = 20.694(11) Å, β = 93.558(13)°, V = 2752(3) Å3, Z = 4, Rgt(F) = 0.0413, wRref(F2) = 0.1030, T = 293(2) K.

CCDC no.:: 1830649

A part of the title crystal structure is shown in the figure. The asymmetric unit in the figure is labelled. 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:Pink block
Size:0.21 × 0.18 × 0.16 mm
Wavelength:Mo Kα radiation (0.71073 Å)
μ:0.76 mm−1
Diffractometer, scan mode:Bruker SMART, φ and ω-scans
θmax, completeness:24.6°, >99%
N(hkl)measured, N(hkl)unique, Rint:14607, 4581, 0.059
Criterion for Iobs, N(hkl)gt:Iobs > 2 σ(Iobs), 3087
N(param)refined:413
Programs:Bruker programs [1], SHELX [2]
Table 2:

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

AtomxyzUiso*/Ueq
Co11.50696(3)0.30847(4)0.66255(2)0.03240(15)
S11.91230(7)0.39275(8)0.66911(4)0.0382(2)
C11.6976(3)0.4804(3)0.69225(17)0.0365(8)
C21.8214(3)0.4826(3)0.70801(16)0.0336(8)
C31.8793(3)0.5535(3)0.75208(18)0.0475(10)
H31.84490.60830.77830.057*
C41.9964(3)0.5352(4)0.75382(18)0.0481(10)
H42.04740.57720.78110.058*
C52.0275(3)0.4506(3)0.71200(17)0.0364(8)
C62.1454(3)0.4095(4)0.70206(19)0.0441(9)
C71.5390(3)0.0562(3)0.60343(19)0.0540(11)
H71.46800.03130.61410.065*
C81.6083(3)−0.0059(4)0.5670(2)0.0605(12)
H81.5939−0.08000.54810.073*
C91.6862(3)0.1609(3)0.59712(18)0.0451(10)
H91.73810.22290.60200.054*
C101.8030(3)0.0306(3)0.53211(18)0.0439(9)
C111.7932(3)−0.0338(4)0.47459(19)0.0540(11)
H111.7226−0.05560.45670.065*
C121.9049(3)0.0625(3)0.55878(18)0.0460(10)
H121.90930.10450.59760.055*
C132.0053(3)0.0335(3)0.52897(16)0.0417(9)
C141.8875(3)−0.0646(4)0.44482(19)0.0556(11)
H141.8807−0.10720.40620.067*
C151.3294(3)0.3328(4)0.55007(18)0.0522(11)
H151.27300.32250.57880.063*
C161.4895(4)0.3577(4)0.5131(2)0.0666(13)
H161.56670.36820.51080.080*
C171.4132(4)0.3557(4)0.4610(2)0.0683(13)
H171.42810.36350.41760.082*
C181.2047(3)0.3203(4)0.45136(18)0.0510(10)
C191.2046(3)0.2648(4)0.39056(19)0.0585(11)
H191.27220.24540.37290.070*
C201.1053(3)0.2396(4)0.3578(2)0.0613(12)
H201.10560.20210.31780.074*
C211.0013(3)0.2689(3)0.38322(18)0.0473(10)
C221.0030(3)0.3236(3)0.44448(18)0.0492(10)
C231.1083(3)0.3478(4)0.47834(19)0.0548(11)
H231.11030.38260.51920.066*
C240.8995(4)0.3535(4)0.4697(2)0.0670(13)
H240.89910.38700.51080.080*
C250.7993(4)0.3342(4)0.43499(19)0.0655(13)
H250.73160.35730.45140.079*
C260.8009(3)0.2789(3)0.37422(18)0.0471(10)
C270.8960(3)0.2458(4)0.34938(19)0.0504(10)
H270.89390.20710.30960.061*
C280.6737(3)0.2661(3)0.27538(18)0.0419(9)
H280.72560.29270.24680.050*
C290.5231(3)0.2010(4)0.31284(19)0.0607(12)
H290.44970.17360.31520.073*
C300.5995(4)0.2143(4)0.3646(2)0.0647(13)
H300.58860.19810.40780.078*
N11.5885(2)0.1610(3)0.62230(14)0.0411(7)
N21.7032(2)0.0605(3)0.56322(14)0.0438(8)
N31.4363(2)0.3424(3)0.56823(14)0.0443(8)
N41.3098(3)0.3395(3)0.48588(15)0.0498(8)
N50.6959(2)0.2568(3)0.33907(14)0.0441(8)
N60.5710(2)0.2337(3)0.25744(13)0.0397(7)
O11.63778(19)0.5530(2)0.71978(14)0.0578(8)
O21.66156(18)0.4024(2)0.65185(11)0.0382(6)
O32.15631(19)0.3236(2)0.66431(13)0.0509(7)
O42.2225(2)0.4640(3)0.73363(15)0.0694(9)
O51.4286(2)0.4612(3)0.69261(16)0.0564(8)
H5A1.480(3)0.506(4)0.706(2)0.095(18)*
H5B1.366(2)0.462(4)0.7093(19)0.080(16)*
O61.3576(2)0.2078(3)0.67854(14)0.0434(6)
H6A1.299(3)0.248(4)0.676(2)0.097(18)*
H6B1.359(3)0.157(3)0.7094(15)0.075(16)*

Source of material

A mixture of Co(NO3)2 ⋅ 6H2O (0.2 mmol, 0.0582 g), 2,6-di(1H-imidazol-1-yl)naphthalene (0.2 mmol, 0.0260 g), thiophene-2,5-dicarboxylic acid (0.2 mmol, 0.0344 g) and distilled water (10 mL) was heated in a 20 mL stainless steel reactor with a Teflon liner at 433 K for 72 h, followed by slow cooling to room temperature. Pink crystals of the title compound formed during the cooling (yield 58% based on the amounts of Co(NO3)2 ⋅ 6H2O).

Experimental details

Carbon-bound hydrogen atoms were positioned based on geometric assignment and riding on the parent carbon atoms. The Uiso values of the hydrogen atoms of all CH groups were set to 1.2Ueq(C). The hydrogen atoms of the water molecules were located in a difference Fourier map. Their coordinates were refined freely.

Discussion

Coordination polymers are used in many areas as diverse as catalysis, gas adsorption, conductivity, and so on [3], [4], [5], [6], [7], [8]. Here, we report on a coordination polymer synthesized by the combination of Co(NO3)2 ⋅ 6H2O with 2,6-di(1H-imidazol-1-yl)naphthalene and thiophene-2,5-dicarboxylic acid.

The asymmetric unit cell was found to contain 1.5 molecules of 2,6-di(1H-imidazol-1-yl)naphthalene, one Co2+ metal ion, two coordinated water molecules and one thiophene-2,5-dicarboxylate ligand. The Co2+ was found to be coordinated with one oxygen atom from the ligand carboxylate group, three nitrogen atoms from three neutral ligands and two water molecules in a slightly distorted octahedral coordination geometry. The 2,6-di(1H-imidazol-1-yl)naphthalene ligands link the Co2+ ions to form a two-dimension network. All moieties are connected by hydrogen bonds. The hydrogen bonds result in a three-dimensional framework.

Acknowledgements

This research is funded by Natural Science Foundation of Changchun Normal University.

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Received: 2017-11-5
Accepted: 2018-3-18
Published Online: 2018-4-5
Published in Print: 2018-5-24

©2018 Di Wang, published by De Gruyter, Berlin/Boston

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

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