Startseite Naturwissenschaften The crystal structure of catena-poly[[tetraaqua[(μ2-1,4-di(4-methyl-1-imidazolyl)benzene] cobalt(II)]bis(formate)], C16H24CoN4O8
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The crystal structure of catena-poly[[tetraaqua[(μ2-1,4-di(4-methyl-1-imidazolyl)benzene] cobalt(II)]bis(formate)], C16H24CoN4O8

  • Yao Xintong , Cai Jin , Yang Bo , Luo Shanshan und Chen Mansheng ORCID logo EMAIL logo
Veröffentlicht/Copyright: 18. März 2024

Abstract

C16H24CoN4O8, triclinic, P 1 (no. 2), a = 7.4371(8) Å, b = 7.6451(9) Å, c = 9.9156(12) Å, α = 69.830(6)°, β = 71.245(5)°, γ = 79.653(5)°, V = 499.60(10) Å3, Z = 1, R gt(F) = 0.0247, wR ref(F 2) = 0.0630, T = 293(2) K.

CCDC no.: 2007704

The molecular structure and 1D chain are shown in Figure 1a and b. 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: Red block
Size: 0.20 × 0.16 × 0.10 mm
Wavelength: MoKα radiation (0.71073 Å)
μ: 0.91 mm−1
Diffractometer, scan mode: φ and ω
θ max, completeness: 26.0°, 99 %
N(hkl)measured, N(hkl)unique, R int: 7379, 1956, 0.017
Criterion for I obs, N(hkl)gt: I obs > 2 σ (I obs), 1923
N(param)refined: 144
Programs: Bruker [1], Shelx [2], [3], [4]
Table 2:

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

Atom x y z U iso*/U eq
Co1 1.000000 0.500000 1.000000 0.02866 (10)
C1 0.7997 (2) 0.7300 (2) 0.76120 (17) 0.0335 (3)
H1 0.698638 0.753080 0.839032 0.040*
C2 0.9742 (2) 0.7324 (3) 0.53683 (19) 0.0408 (4)
H2 1.017103 0.755371 0.433694 0.049*
C3 1.0701 (2) 0.6300 (2) 0.63785 (19) 0.0370 (4)
C4 1.2636 (3) 0.5310 (3) 0.6080 (2) 0.0529 (5)
H4A 1.307061 0.533120 0.505232 0.079*
H4B 1.258300 0.403782 0.671930 0.079*
H4C 1.350031 0.592224 0.627592 0.079*
C5 0.6486 (2) 0.9015 (2) 0.55737 (17) 0.0302 (3)
C6 0.4706 (2) 0.9236 (3) 0.65215 (19) 0.0426 (4)
H6A 0.450064 0.872581 0.755142 0.051*
C7 0.6789 (2) 0.9783 (3) 0.40521 (19) 0.0414 (4)
H7 0.799207 0.964647 0.340706 0.050*
C8 0.6760 (3) 0.1843 (3) 0.8556 (2) 0.0485 (4)
H8 0.615093 0.155313 0.798334 0.058*
H1WA 1.004 (4) 0.793 (3) 1.077 (3) 0.066 (7)*
H2WA 0.631 (4) 0.527 (4) 1.096 (3) 0.067 (8)*
N1 0.95879 (18) 0.62875 (18) 0.77987 (14) 0.0327 (3)
N2 0.80114 (17) 0.79569 (18) 0.61646 (14) 0.0317 (3)
O1 0.84181 (19) 0.11475 (19) 0.84781 (16) 0.0512 (3)
O2 0.5830 (2) 0.2861 (2) 0.9292 (2) 0.0645 (4)
O1W 0.9324 (2) 0.76114 (17) 1.04079 (15) 0.0454 (3)
H1WB 0.913133 0.842063 0.966086 0.068*
O2W 0.71260 (17) 0.44855 (19) 1.07878 (14) 0.0391 (3)
H2WB 0.688799 0.396408 1.027456 0.059*

1 Source of materials

All chemicals were purchased from commercial sources and used as received. A mixture of 0.05 mmol Co(NO3)2·6H2O (15.0 mg, 0.05 mmol), 1,4-di(4-methyl-1-imidazolyl)benzene (20.8 mg, 0.1 mmol), HCOONa·2H2O (10.4 mg, 0.1 mmol), H2O (4.0 mL) and DMF (4.0 mL) was heated in a 16 mL capacity Teflon-lined reaction vessel at 393 K for three days, the reaction mixture was cooled to room temperature over a period of 40 h. The product was collected by filtration, washed with H2O and air-dried.

2 Experimental details

The structure was solved by Direct Methods with the Shelxs-2018 program. All the H atoms were located in the difference electron density maps but were placed in idealized positions and allowed to ride on the carrier atoms, with O–H = (0.8200–0.86(5) Å), C–H = 0.93 and 0.96 Å for aryl H and methyl H aotms, respectively, and U iso(H) = 1.2U eq(C) or U iso(H) = 1.5U eq(Cmethyl).

3 Comment

Imidazole derivatives have been found to possess wide spread biological activities, many of them have been developed as medical and functional materials [5, 6]. Many crystal structures of cobalt(II) compounds with 1,4-di(1-imidazolyl)benzene have been determined so far [7, 8]. However, 1,4-di(4-methyl-1-imidazolyl)benzene is similar to the 1,4-di(1-imidazolyl)benzene, only a few structures were reported so far [9, 10].

In the title compound, the central Co II ion is six-coordinated by two N atoms from two different 1,4-di(4-methyl-1-imidazolyl)benzene ligands and four O atoms from four water molecules in an octahedral coordination geometry (Figure 1a). The Co atoms are linked by the 1,4-di(4-methyl-1-imidazolyl)benzene ligands, forming an extended one-dimensional chain (Figure 1b). There are two free formate counter anions in the structure, stabilized by hydrogen bonds. The HCOO anion interacts indirectly through the coordinated water molecules to generate a two-dimensional layer.


Corresponding author: Chen Mansheng, School of Chemistry and Materials Science, Key Laboratory of Functional Metal-Organic Compounds of Hunan Province, Key Laboratory of Metal Organic New Materials of College of Hunan Province, Hengyang Normal University, Hengyang, Hunan 421008, China, E-mail:

Award Identifier / Grant number: 23C0232

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

  2. Research funding: This work was supported by the Scientific Research Fund of Hunan Provincial Education Department (No. 23C0232).

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

References

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Received: 2024-01-26
Accepted: 2024-03-01
Published Online: 2024-03-18
Published in Print: 2024-06-25

© 2024 the author(s), published by De Gruyter, Berlin/Boston

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

Artikel in diesem Heft

  1. Frontmatter
  2. New Crystal Structures
  3. The crystal structure of tris((Z)-2-hydroxy-N-((E)-pyridin-2-ylmethylene)benzohydrazonato-k2O,N)europium(III), C39H30N9O6Eu
  4. Crystal structure of (E)-3-(benzylideneamino)-2-phenylthiazolidin-4-one, C16H14N2OS
  5. The crystal structure of (E)-4-fluoro-N′-(1-(o-tolyl)ethylidene)benzohydrazide, C16H15FN2O
  6. Crystal structure of (6-chloropyridin-3-yl)methyl 2-(6-methoxynaphthalen-2-yl)propanoate, C20H18ClNO3
  7. Crystal structure of methyl 3-methoxy-4-(2-methoxy-2-oxoethoxy)benzoate, C12H14O6
  8. The crystal structure of bis[(4-methoxyphenyl)(picolinoyl)amido-κ2 N:N′]copper(II), C26H22CuN4O4
  9. The crystal structure of poly[di(μ2-aqua)-diaqua-bis(3-aminopyridine-4-carboxylate-κ2 O: O′)-tetra(μ2-3-aminopyridine-4-carboxylate-κ2 O: O′)-dineodymium(III), [Nd2(C6H5N2O2)6(H2O)4] n
  10. The crystal structure of t-butyl 7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoate, C28H34FNO4
  11. Crystal structure of catena-poly[(benzylamine-κ1 N)-(sorbato-κ1 O)-(μ2-sorbato-κ2 O,O′)-copper(II), C19H23CuNO4
  12. Crystal structure of (4-(2-chlorophenyl)-1H-pyrrol-3-yl)(ferrocenyl) methanone, C21H16ClFeNO
  13. The crystal structure of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)-2-sulfanylprop-2-enamide hydrate, C19H17BrN2O2S2
  14. The crystal structure of N′-{5-[2-(2,6-dimethylphenoxy) acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl}-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide hydrate
  15. Crystal structure of 2-(naphthalen-1-yl)ethyl 2-(6-methoxynaphthalen-2-yl)propanoate, C26H24O3
  16. Crystal structure of naphthalen-1-ylmethyl 2-(6-methoxynaphthalen-2-yl)propanoate, C25H22O3
  17. Crystal structure of poly[diaqua- (μ4-5-(1H-1,2,4-triazol-1-yl)benzene-1,3-dicarboxylato-κ5N:O,O’:O’’:O’’’)calcium(II), C10H9CaN3O6
  18. Crystal structure of (E)-N′-(4-((E)-3-(dimethylamino)acryloyl)-3-hydroxyphenyl)-N, N-dimethylformimidamide, C14H19N3O2
  19. Crystal structure of (E)-3-(dimethylamino)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one, C13H17NO4
  20. Crystal structure of (2-chloropyridin-3-yl)methyl-2-(6-methoxynaphthalen-2-yl)propanoate, C20H18ClNO3
  21. The crystal structure of diethyl 4-(3,4-dimethylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate, C21H27NO4
  22. Crystal structure of (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-((4-(2-phenylpropyl)phenyl)ethynyl)-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one, C36H42O2
  23. Synthesis and crystal structure of 4-(4-cyclopropylnaphthalen-1-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione, C15H13N3S
  24. Crystal structure of catena-poly[aqua-(2,6-di-(2-pyridyl)-pyridine-κ3 N,N′, N″)(μ2-1,4-naphthalene dicarboxylato-κ2 O,O′)nickel(II)], C27H19NiN3O5
  25. Crystal structure of 3-(diphenylphosphoryl)-3-hydroxy-1-phenylpropan-1-one, C21H19O3P
  26. The crystal structure of R,S-{N-[(2-oxidonaphthalen-1-yl)methylidene]phenylglycinato}divinylsilicon, C23H19NO3Si
  27. The crystal structure of 1,2,4-tris(bromomethyl)benzene, C9H9Br3
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  29. Crystal structure of 3-(methoxycarbonyl)-1-(4-methoxyphenyl)-2,3,4,9- tetrahydro-1H-pyrido[3,4-b]indol-2-ium chloride hydrate, C40H48Cl2N4O9
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  31. Hydrothermal synthesis and crystal structure of aqua-tris(4-acetamidobenzoato-κ2 O,O′)-(1,10-phenanthroline-κ2 N,N′)terbium(III) hydrate C39H36N5O11Tb
  32. The crystal structure of zwitterionic 3-aminoisonicotinic acid, C6H6N2O2
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  34. Crystal structure of poly[μ10-4,4′-methylene-bis(oxy)benzoatodipotassium], C15H10K2O6
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  64. The crystal structure of tetrakis(μ 2-(1H-benzimidazole-2-methoxo-κ2 N,O:O:O)-(n-butanol-κO)-chlorido)-tetranickel(II), C48H68Cl4N8O8Ni4
  65. Synthesis and crystal structure of trans-tetraaqua-bis((1-((7-hydroxy-3-(4-methoxy-3-sulfonatophenyl)-4-oxo-4H-chromen-8-yl)methyl)piperidin-1-ium-4-carbonyl)oxy-κO)zinc(II)hexahydrate, C46H64N2O28S2Zn
  66. The crystal structure of 1-(4-carboxybutyl)-3-methyl-1H-imidazol-3-ium hexafluoridophosphate, C9H15F6N2O2P
  67. Crystal structure of 1-(4-chlorophenyl)-4-(2-furoyl)-3-phenyl-1H-pyrazol-5-ol, C20H13ClN2O3
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  70. Synthesis and crystal structure of dimethyl 4,4′-(propane-1,3-diylbis(oxy))dibenzoate, C19H20O6
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