Home Crystal structure of poly[diaqua-bis(μ2-3-(pyrimidin-5-yl)benzoato-κ2N:O)cobalt(II)] dihydrate, [Co(C11H11O2N2)2(H2O)2]
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Crystal structure of poly[diaqua-bis(μ2-3-(pyrimidin-5-yl)benzoato-κ2N:O)cobalt(II)] dihydrate, [Co(C11H11O2N2)2(H2O)2]

  • Jing Wang , Jiahuan Luo ORCID logo EMAIL logo , Shengxian Zhai ORCID logo , Niu Yongsheng , Dayong Tian and Chuanxiang Zhang
Published/Copyright: March 19, 2021

Abstract

[Co(C11H11O2N2)2(H2O)2], monoclinic, P21/c (no. 14), a = 8.7117(5) Å, b = 8.7935(5) Å, c = 15.0791(9) Å, β = 103.557(1)°, V = 1122.97(11) Å3, Z = 2, Rgt(F) = 0.0271, wRref(F2) = 0.0725, T = 296(2) K.

CCDC no.: 2058257

The asymmetric unit of the molecular structure is shown in the figure. Table 1 contains crystallographic data and Table 2 contains the list of the atoms including atomic coordinates and displacement parameters.

Table 1:

Data collection and handling.

Crystal:Colourless block
Size:0.13 × 0.11 × 0.10 mm
Wavelength:Mo Kα radiation (0.71073 Å)
μ:0.82 mm−1
Diffractometer, scan mode:φ and ω
θmax, completeness:28.3°, >99%
N(hkl)measured, N(hkl)unique, Rint:6839, 2676, 0.018
Criterion for Iobs, N(hkl)gt:Iobs > 2 σ(Iobs), 2340
N(param)refined:172
Programs:Bruker [1], SHELX [2], [3], Diamond [4]
Table 2:

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

AtomxyzUiso*/Ueq
Co10.5000000.0000001.0000000.02176 (9)
O10.85551 (13)0.61825 (15)0.62114 (7)0.0381 (3)
O20.61420 (13)0.55215 (14)0.63417 (7)0.0309 (2)
O30.30785 (14)0.05714 (15)1.04896 (8)0.0337 (3)
N10.58426 (15)0.23641 (14)1.02250 (8)0.0261 (3)
N20.66254 (16)0.42948 (16)1.13396 (8)0.0318 (3)
C10.59837 (18)0.29584 (18)1.10563 (10)0.0300 (3)
H10.5597560.2383831.1474220.036*
C20.71720 (19)0.51054 (18)1.07325 (10)0.0295 (3)
H20.7616980.6051491.0908920.035*
H3A0.273 (3)0.008 (2)1.0857 (15)0.044*
H3B0.240 (2)0.075 (2)1.0049 (15)0.044*
H4A0.089 (3)−0.108 (2)1.1610 (14)0.044*
H4B0.225 (2)−0.087 (3)1.2178 (14)0.044*
C30.71114 (17)0.46087 (17)0.98465 (10)0.0238 (3)
C40.64096 (17)0.31990 (17)0.96275 (9)0.0253 (3)
H40.6328490.2816850.9043260.030*
C50.78163 (17)0.55104 (17)0.92096 (9)0.0231 (3)
C60.90470 (17)0.65317 (17)0.95550 (10)0.0259 (3)
H60.9404600.6646481.0182690.031*
C70.97358 (17)0.73690 (18)0.89783 (10)0.0280 (3)
H71.0524370.8068470.9218650.034*
C80.92587 (17)0.71724 (18)0.80447 (10)0.0278 (3)
H80.9746950.7715930.7658350.033*
C90.80438 (17)0.61574 (17)0.76837 (9)0.0246 (3)
C100.73136 (17)0.53534 (17)0.82673 (10)0.0247 (3)
H100.6479110.4703170.8024150.030*
C110.75461 (17)0.59345 (16)0.66665 (9)0.0251 (3)
O40.18901 (17)−0.10870 (17)1.16861 (9)0.0438 (3)

Source of material

All reagents and solvents employed were commercially available and used as received without further purification. The title compound was synthesized via the reaction of Co(NO3)2·6H2O (0.0125 mmol, 0.00375 g), 3-(pyrimidin-5-yl) benzoic acid (0.025 mmol, 0.005 g) in 1 mL dimethylformamide (DMF) and 0.5 mL water. The mixture was stirred for 0.5 h and then heated at 85 °C for 12 h to afford pink block crystals in a yield of 75%.

Experimental details

Hydrogen atoms were placed in their geometrically idealized positions and constrained to ride on their parent atoms.

Comment

2-D metal-organic frameworks (MOFs) and coordination polymers (CP) have drawn tremendous attentions because of their great enormous potential applications in energy storage [5], [6], catalysis [7], as well as sensor [8].

In this work, we synthesize a 2D CP constructed by central Co ions and the 3-(pyrimidin-5-yl)benzoato (L) ligand under solvothermal conditions. L is an efficient ligand which contains benzoate and pyrimidine functional groups. Surprisingly, compounds based on HL are reported uncommonly.

The structure of this compound is centrosymmetric with Co2+ on the inversion center. The Co center is coordinated by two N atoms from two L and four O atoms from two L and two coordinated water molecules (see the Figure). The distances of Co–O bonds are 2.00443(11) Å, 2.0856(10) Å, and the distances of the Co–N bonds are 2.2043(13) Å. Interestingly, the dihedral angle between the benzene ring and the pyrimidine ring is 24.7°. What’s more, there are π⋯π stacking interactions between the aromatic rings, to construct a three-dimensional architecture. Finally, it should be mentioned that an isomorphous structure is already known [9].


Corresponding author: Jiahuan Luo, College of Chemistry and Environmental Engineering, Anyang Institute of Technology, Anyang455000, Henan, P. R. China, E-mail:

Funding source: Anyang Institute of Technology

Award Identifier / Grant number: 21801005

Funding source: National Natural Science Foundation of China

Award Identifier / Grant number: 21901008

Award Identifier / Grant number: 51672204

Funding source: Key Scientific Research Project Plan of Henan Province Colleges and Universities

Award Identifier / Grant number: 19A150012

Award Identifier / Grant number: 19A480003

Funding source: Scientific and Technological Project of Henan Province

Award Identifier / Grant number: 192102310232

Funding source: Initiation Funds for Postdoctoral Scientific Research Projects in Henan Province

Award Identifier / Grant number: 1901020

  1. Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Research funding: Foundation of Anyang Institute of Technology, National Natural Science Foundation of China (Grant No. 21801005, 21901008, 51672204), Key scientific Research Project Plan of Henan Province Colleges and Universities (19A150012, 19A480003), Scientific and Technological Project of Henan Province (192102310232) and Initiation Funds for Postdoctoral Scientific Research Projects in Henan Province (1901020).

  3. Conflict of interest statement: The authors declare no conflicts of interest regarding this article.

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Received: 2021-01-26
Accepted: 2021-02-11
Published Online: 2021-03-19
Published in Print: 2021-07-27

© 2021 Jing Wang et al., published by De Gruyter, Berlin/Boston

This work is licensed under the Creative Commons Attribution 4.0 International License.

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