Home Crystal structure of catena-poly[(μ2-isophthalato-k3 O,O′:O″)(4-(4-pyridyl)-2,5-dipyrazylpyridine-k3 N,N′,N″)cobalt(II)] trihydrate C26H22N6O7Co1
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Crystal structure of catena-poly[(μ2-isophthalato-k3 O,O′:O″)(4-(4-pyridyl)-2,5-dipyrazylpyridine-k3 N,N′,N″)cobalt(II)] trihydrate C26H22N6O7Co1

  • Chao-Jun He , Zhou-Qin Wang and Yu-Fang Wang ORCID logo EMAIL logo
Published/Copyright: June 8, 2023
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Zeitschrift für Kristallographie - New Crystal Structures
From the journal Zeitschrift für Kristallographie - New Crystal Structures Volume 238 Issue 4

Abstract

C26H22N6O7Co, triclinic, P 1 ‾ (no. 2), a = 9.0033(4) Å, b = 10.1338(5) Å, c = 15.5122(8) Å, α = 96.164(4)°, β =  100.835 ( 4 ) ∘ , γ =  113.867 ( 5 ) ∘ , V = 1244.20(11) Å3, Z = 2, Rgt (F) = 0.0473, wRref (F 2) = 0.1023, T = 293(2) K.

CCDC no.: 2265369

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 × 0.18 × 0.18 mm
Wavelength: Mo Kα radiation (0.71073 Å)
μ: 0.75 mm−1
Diffractometer, scan mode: SuperNova, ω
θ max, completeness: 28.4°, >99 %
N(hkl)measured , N(hkl)unique, R int: 23,992, 5532, 0.075
Criterion for I obs, N(hkl)gt: I obs > 2 σ(I obs), 4418
N(param)refined: 370
Programs: Olex2 [1], Shelx [2, 3]
Table 2:

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

Atom x y z U iso*/U eq
Co1 0.73274 (4) 0.09830 (3) 0.18196 (2) 0.02542 (11)
O1 0.7351 (2) 0.25353 (18) 0.11162 (12) 0.0354 (4)
O2 0.6743 (3) 0.3687 (2) 0.21891 (13) 0.0521 (6)
O3 0.7275 (2) 0.87883 (18) 0.20547 (11) 0.0340 (4)
O4 0.7458 (3) 0.95577 (18) 0.08082 (12) 0.0385 (5)
N1 0.4726 (3) 0.0110 (2) 0.17837 (13) 0.0272 (5)
N2 0.1447 (3) −0.0864 (3) 0.19441 (16) 0.0476 (6)
N3 0.7363 (2) 0.1528 (2) 0.31361 (13) 0.0233 (4)
N4 0.9968 (3) 0.2106 (2) 0.25049 (13) 0.0285 (5)
N5 1.3275 (3) 0.3650 (2) 0.35298 (15) 0.0383 (6)
N6 0.7291 (3) 0.3637 (3) 0.76191 (15) 0.0410 (6)
C1 0.3420 (3) −0.0614 (3) 0.10756 (17) 0.0368 (7)
H1 0.3601 −0.0801 0.0514 0.044*
C2 0.1803 (4) −0.1089 (3) 0.1167 (2) 0.0480 (8)
H2 0.0919 −0.1592 0.0659 0.058*
C3 0.2763 (3) −0.0154 (3) 0.26553 (18) 0.0370 (6)
H3 0.2570 0.0009 0.3217 0.044*
C4 0.4400 (3) 0.0347 (2) 0.25847 (16) 0.0253 (5)
C5 0.5902 (3) 0.1177 (2) 0.33538 (15) 0.0241 (5)
C6 0.5853 (3) 0.1585 (3) 0.42237 (16) 0.0281 (6)
H6 0.4827 0.1320 0.4367 0.034*
C7 0.7345 (3) 0.2395 (3) 0.48838 (16) 0.0258 (5)
C8 0.8860 (3) 0.2770 (3) 0.46348 (16) 0.0283 (6)
H8 0.9882 0.3321 0.5056 0.034*
C9 0.8817 (3) 0.2308 (2) 0.37540 (16) 0.0252 (5)
C10 0.7336 (3) 0.2836 (3) 0.58295 (16) 0.0267 (5)
C11 0.5848 (3) 0.2491 (3) 0.60859 (17) 0.0375 (7)
H11 0.4821 0.1981 0.5663 0.045*
C12 0.5898 (4) 0.2906 (3) 0.69690 (18) 0.0410 (7)
H12 0.4879 0.2655 0.7120 0.049*
C13 0.8705 (4) 0.3967 (3) 0.73664 (19) 0.0463 (8)
H13 0.9710 0.4493 0.7804 0.056*
C14 0.8801 (3) 0.3593 (3) 0.65055 (18) 0.0405 (7)
H14 0.9840 0.3845 0.6380 0.049*
C15 1.0315 (3) 0.2619 (3) 0.33917 (16) 0.0263 (5)
C16 1.1968 (3) 0.3380 (3) 0.38927 (18) 0.0353 (6)
H16 1.2179 0.3717 0.4505 0.042*
C17 1.2892 (3) 0.3135 (3) 0.26512 (19) 0.0382 (7)
H17 1.3760 0.3302 0.2371 0.046*
C18 1.1267 (3) 0.2369 (3) 0.21433 (18) 0.0351 (6)
H18 1.1066 0.2025 0.1533 0.042*
C19 0.7076 (3) 0.3586 (3) 0.14536 (18) 0.0295 (6)
C20 0.7197 (3) 0.4764 (2) 0.09212 (16) 0.0256 (5)
C21 0.7299 (4) 0.4571 (3) 0.00422 (18) 0.0365 (7)
H21 0.7326 0.3715 −0.0221 0.044*
C22 0.7362 (4) 0.5643 (3) −0.04462 (18) 0.0447 (8)
H22 0.7409 0.5499 −0.1041 0.054*
C23 0.7356 (3) 0.6930 (3) −0.00554 (17) 0.0349 (6)
H23 0.7389 0.7645 −0.0390 0.042*
C24 0.7302 (3) 0.7160 (2) 0.08291 (16) 0.0248 (5)
C25 0.7202 (3) 0.6070 (2) 0.13090 (16) 0.0264 (5)
H25 0.7136 0.6210 0.1901 0.032*
C26 0.7351 (3) 0.8573 (3) 0.12544 (17) 0.0274 (6)
O5 0.7010 (2) 0.5368 (2) 0.37696 (14) 0.0506 (5)
H5A 0.6999 0.4862 0.3293 0.076*
H5B 0.6018 0.5069 0.3836 0.076*
O6 0.8560 (3) 0.8401 (2) 0.37249 (13) 0.0543 (6)
H6A 0.8337 0.8512 0.3188 0.082*
H6B 0.8009 0.7483 0.3695 0.082*
O7 0.8101 (3) 0.9536 (3) 0.53672 (15) 0.0557 (6)
H7A 0.9040 1.0185 0.5695 0.084*
H7B 0.8223 0.9253 0.4860 0.084*

1 Source of material

A mixture of py-pzpypz (4-(4-pyridyl)-2,5-dipyrazylpyridine, 28 mg, 0.1 mmol), H2ip (isophthalic acid, 33 mg, 0.2 mmol), Co(OAc)2.4H2O (52 mg, 0.2 mmol) and H2O (10 mL) was stirred for 30 min, and the pH value of the solution was adjusted to about 5 with 1 M KOH. The mixture was transferred to a 25 mL Teflon-lined steel vessel and heated at 140 °C for 3 days, and then cooled to room temperature over 30 h. Red block crystals of the title compound were obtained.

2 Experimental details

A suitable crystal was selected and determinated on a SuperNova, Single source at offset/far, EosS2 diffractometer. Using Olex2 [1], the structure was solved with the Shelxt [2] structure solution program and refined with the Shelxl [3] refinement package.

3 Comment

The synthesis of coordination polymers has been a hot topic in recent years, due to their novel structures and a variety potential applications Over the years, arduous effort has been invested in the purposeful design and controllable synthesis of these functional complexes [4–6]. Generally, the construction of the compounds is primarily dependent upon the advisable selection of the central metal and organic ligands [7–9]. Among many strategies for constructing coordination polymers, the self-assembly of neutral N-heterocyclic ligands and polycarboxylates with metal ions under hydro(solvo)thermal conditions has become one of the most effective approachs.

Terpyridine (tpy) ligands are well-established N-donors, and have therefore long been successfully exploited for the assembly of discrete and polymeric coordination complexes [10]. The pyrazine analogues of terpyridine-type ligands have received far less attention with the replacement of one or more pyridine rings by pyrazine rings first reported in 2005 [11]. We previously described a 1D Ni(II) polymer (C26H26NiN6O9) [12].

The ORPEP drawing of the title compound is shown in the Figure 1. The structure consists of a [Co(py-pzpypz)(bdc)] moiety and three isolated water molecules. The Co(II) ion has a distorted octahedron environment with three carboxylate oxygen atoms of two different bdc2− ligands and three chelated nitrogen atoms of the py-pzpypz molecule. The Co–N bond distance vary in the range of 2.0482(19)–2.163(2) Å, and the Co–O bond distances vary in the range of 2.0039(17)–2.2755(16) Å, which are normal bond distances found in other Co complexes [13, 14]. Adjacent Co(II) ions are connected by the carboxylate arms of the bdc2− ligands resulting a chain structure. N-containing heteromacrocyclic ligand py-pzpypz is attached to the main chain as side group (Figure 2).

Figure 1: Coordination environment of the Co(II) ion in title compound.
Figure 1:

Coordination environment of the Co(II) ion in title compound.

Figure 2: The 1D chain structure of the title compound.
Figure 2:

The 1D chain structure of the title compound.

Intermolecular H-bonds are found in the crystal. The intermolecular hydrogen bonds occur between carboxylate oxygen atoms and water molecules. The intermolecular hydrogen bonds also occur among oxygen atoms from water molecules to others. Thereby, the title compound can be viewed as a chain supramolecular architecture (Figure 2) further extended via these hydrogen bonds.

Corresponding author: Yu-Fang Wang, College of Chemistry and Chemical Engineering, and Henan Key Laboratory of Function-Oriented Porous Materials, Luoyang Normal University, Luoyang, Henan, 471934, P.R. China, E-mail:

Acknowledgements

This work was supported the Science and Technology Project of Henan Province (No. 202102110210).

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

  2. Research funding: Science and Technology Project of Henan Province (No. 202102110210).

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

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Received: 2023-03-23
Accepted: 2023-05-25
Published Online: 2023-06-08
Published in Print: 2023-08-28

© 2023 the author(s), published by De Gruyter, Berlin/Boston

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

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  60. The crystal structure of (E)-N ′-(2-bromobenzylidene)-2-naphthohydrazide, C36H26Br2N4O2
  61. The crystal structure of 5-nitronaphthoquinone, C10H5NO4
  62. The crystal structure of (S, R p )-4–benzhydrylideneamino-12-(4-tert-butyl oxazolin-2-yl)[2.2]paracyclophane, C36H36N2O
  63. Synthesis and crystal structure of 2-(2-oxo-2-(o-tolyl)ethyl)-4H-chromen-4-one, C18H14O3
  64. Crystal structure of 2-(thiazol-2-yl)hexahydro-1H-4,7-epoxyisoindole-1,3(2H)-dione, C11H10N2O3S
  65. Crystal structure of N-(diaminomethylene)-1-(dimethylamino)-1-iminiomethanaminium dichloride, C4H13Cl2N5
  66. Crystal structure of poly[(μ3-3, 5-dichloro-2-hydroxy-benzoato-κ4 Cl,O:O′:O″) silver(I)], C7H3AgCl2O3
  67. The crystal structure of tetrakis(1-isopropylimidazole-κ1 N)-[μ2- imidazole-4,5-dicarboxylato-κ4 O,N,O′,N′)]- trioxido-divanadium, C29H41N10O7V2
  68. Crystal structure of catena-[(μ3-bromido)-(1H-1,2,4-triazol-1-yl)benzoato-κ1 N)copper(I)], C9H7BrCuN3O2
  69. The crystal structure of (E)-4-fluoro-N′-(1-(2-hydroxyphenyl)propylidene)benzohydrazide, C16H15FN2O2
https://doi.org/10.1515/ncrs-2023-0138
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Articles in the same Issue

  1. Frontmatter
  2. New Crystal Structures
  3. Crystal structure of a polymorph of potassium picrate, C6H2KN3O7
  4. The crystal structure of (1E,2E)-1,2-bis(quinolin-2-ylmethylene)hydrazine, C20H14N4
  5. 5-Amino-2-chloro-4-fluoro-N-(N-isopropyl-N-methylsulfamoyl) benzamide, C11H15O3ClFN3S
  6. Crystal structure of trans-N 1,N 8-bis(2-cyanoethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane, C22H42N6
  7. The crystal structure of [N-{[2-(oxy)-4-methoxyphenyl](phenyl)methylidene}alaninato]-diphenyl-silicon(IV) – chloroform (1/1), C29H25NO4Si·CHCl3
  8. Crystal structure of tetracarbonyl-{μ-[N-(diphenylphosphanyl)-N,P,P-triphenylphosphinous amide]}-bis[μ-(phenylmethanethiolato)]diiron (Fe–Fe), C48H39Fe2NO4P2S2
  9. Crystal structure of baryte from Mine du Pradet (France)
  10. The crystal structure of [(2,2′-bipyridine-6-carboxylato-κ3 N,N,O)-(6-phenylpyridine-2-carboxylate-κ2 N,O)copper(II)] monohydrate, C23H17N3O5Cu
  11. Crystal structure of bis(μ-benzeneselenolato)-(μ-[N-benzyl-N-(diphenylphosphanyl)-P,P-diphenylphosphinous amide])-tetracarbonyl diiron (Fe–Fe), C47H37Fe2NO4P2Se2
  12. The crystal structure of diaqua-methanol-κ1 O- (3-thiophenecarboxylato-κO)-(2,2′-dipyridyl-κ2 N,N′)manganese(II) 3-thiophenecarboxylate, C21H22N2O7S2Mn
  13. Crystal structure of catena-poly[tetrakis(butyl)-μ2-2-((oxido(phenyl)methylene)hydrazineylidene)propanoato-κ4 O:O,O′,N-μ2-2-((oxido(phenyl)methylene)hydrazineylidene)propanoato-κ4 O,N,O′:N′-ditin(IV)], C34H50N6O6Sn2
  14. Crystal structure of 4-chloro-N′-[(1E)-(2-nitrophenyl)methylidene]benzohydrazide, C14H10ClN3O3
  15. The crystal structure of 3-(1′-deoxy-3′,5′-O-dibenzy-β-d-ribosyl)adenine dichloromethane solvate, C49H52Cl2N10O6
  16. The crystal structure of (Z)-4-amino-N′-(1-(o-tolyl)ethylidene)benzohydrazide, C16H17N3O
  17. The co-crystal structure of etoricoxib–phthalic acid (1/1), C18H15ClN2O2S·C8H6O4
  18. Crystal structure of (glycinto-κ 2 O,N ′)-[5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ 4 N,N ′,N ″,N ‴]nickel(II) perchlorate monohydrate C18H42ClN5NiO7
  19. The crystal structure of catena-poly[bis(1-ethylimidazole-k1 N)-(μ 2-benzene-1-carboxyl-3,5-dicarboxylato-κ 2 O, O′)zinc(II)], C19H20N4O6Zn
  20. Crystal structure of 3-(thiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid, C11H12N2O4S
  21. Rietveld structure analysis of keatite, a rare, metastable SiO2 polymorph
  22. Crystal structure of catena-poly[(μ2-isophthalato-k3 O,O′:O″)(4-(4-pyridyl)-2,5-dipyrazylpyridine-k3 N,N′,N″)cobalt(II)] trihydrate C26H22N6O7Co1
  23. Crystal structure of 3,5–di-O-benzoyl-1,2-O-isopropylidene-α–D-ribose, C22H22O7
  24. The crystal structure of fac-tricarbonyl(6-bromo-2,2-bipyridine-κ2 N,N)-(nitrato-κO)rhenium(I), C13H7BrN3O6Re
  25. The crystal structure of (E)-N′-(4-hydroxy-3-methoxybenzylidene)-2-naphthohydrazide monohydrate, C19H18N2O4
  26. The crystal structure of 5,5′-diselanediyl-bis(2-hydroxybenzaldehyde), C14H10O4Se2
  27. The crystal structure of catena-poly[diaqua-m2-dicyanido-κ2 C:N-dicyanido-κ1 C-bis(4-(pyridin-4-yl)benzaldehyde-κ1N)iron(II)-platinum(II), C28H22N6O4PtFe
  28. Redetermination of the crystal structure of 5,14-dihydro-6,17-dimethyl-8,15-diphenyldibenzo(b,i)(1,4,8,11)tetra-azacyclotetradecine, C32H28N4
  29. Crystal structure of poly[(μ3-2-(3,5-dicarboxyphenyl) benzimidazole-6-carboxylato-κ4O:O:O′:O″)lead(II)] monohydrate, C16H10N2O7Pb
  30. The crystal structure of fac-tricarbonyl(2-pyridin-2-yl-quinoline-κ2 N,N′)-(pyrazole-κN)rhenium(I)nitrate, C20H14N4O3ReNO3
  31. Crystal structure of dibromo-dicarbonyl-bis(tricyclohexylphosphine)-osmium(II) dichloromethane solvate, C38H66Br2O2OsP2
  32. Crystal structure of poly[bis(μ 2-2,6-bis(1-imidazoly)pyridine-κ 2 N:N′)copper(II)] diperchlorate dihydrate, C22H22Cl2CuN10O10
  33. The crystal structure of fac-tricarbonyl(N-benzoyl-N,N-cyclohexylmethylcarbamimidothioato-κ2 S,O)-(pyridine-κN)rhenium(I), C23H24N3O4ReS
  34. Crystal structure of (E)-7-fluoro-2-(4-fluorobenzylidene)-3,4-dihydronaphthalen-1(2H)-one, C17H12F2O
  35. Synthesis and crystal structure of 1-((3R,10S,13S, 17S)-3-((2-methoxyphenyl)amino)-10,13-dimethylhexadecahydro-1H-cyclopenta[α]phenanthren-17-yl)ethan-1-one, C28H41NO2
  36. The crystal structure of fac-tricarbonyl((pyridin-2-yl)methanamino-κ2 N,N′)-((pyridin-2-yl)methanamino-κN)rhenium(I) nitrate, C15H16O3N4Re
  37. The crystal structure of (1-(pyridin-2-yl)-N-(pyridin-2-ylmethyl)-N-((1-(4-vinylbenzyl)-1H-benzo[d]imidazol-2-yl)methyl)methanamine-κ 4 N,N′,N″,N‴)tris(nitrato-kO,O′)-erbium(III), C29H27ErN8O9
  38. Crystal structure of tetracene-5,12-dione, C18H10O2
  39. Crystal structure of (3R,3aS,6R,6aR)-6-hexyl-3-methyltetrahydrofuro[3,4-b]furan-2,4-dione, C13H20O4
  40. The crystal structure of N′1,N′3-bis((E)-thiophen-2-ylmethylene)isophthalohydrazide monohydrate, C18H16N4O3S2
  41. Crystal structure of methyl ((4-aminobenzyl)sulfonyl)-L-prolinate, C13H18N2O4S
  42. Crystal structure of (E)-3-(3-methoxybenzylidene)benzofuran-2(3H)-one, C16H12O3
  43. Synthesis and crystal structure (E)-1-(4-bromo-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one, C11H12BrNO2
  44. Synthesis and crystal structure of (S,E)-4-hydroxy-3-(2-((4aR,6aS,7R,10aS,10bR)-3,3,6a,10b-tetramethyl-8-methylenedecahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl)ethylidene)dihydrofuran-2(3H)-one, C23H34O5
  45. The crystal structure of N,N′-(1,2-phenylene)bis (2-((2-oxopropyl)selanyl)benzamide), C26H24N2O4Se2
  46. The crystal structure of 1-ethyl-2-nitro-imidazole oxide, C5H7N3O3
  47. The crystal structure of 2-(2-fluorophenyl)naphtho[2,1-d]thiazole, C17H10FNS
  48. Crystal structure of (E)-2,4-di-tert-butyl-6-(((2-fluorophenyl)imino) methyl)phenol, C21H26FNO
  49. Synthesis and crystal structure of 3-methyl-2-(methylthio)-4H-chromen-4-one, C12H12O2S
  50. Crystal structure of dithieno[2,3-d:2′,3′-d′]benzo[1,2-b:4,5-b′]dithiophene-5,10-dione, C14H4O2S4
  51. The crystal structure of dimethyl 2,2ʹ-((adamantane-1,3-diylbis(4,1-phenylene)) bis(oxy))diacetate, C28H32O6
  52. The crystal structure of N-(6-chloro-2-methyl-2H-indazol-5-yl)acetamide, C10H10ClN3O
  53. Crystal structure of triaqua-(5-bromoisophthalato-κ1 O)-(2,2′-bipyridine-κ2 N:N′)nickel(II) hydrate, C18H19BrN2NiO8
  54. The crystal structure of 2-amino-4-carboxypyridin-1-ium perchlorate, C6H7ClN2O6
  55. The crystal structure of catena-poly[5-aminonicotinic acid-k1 N-m2-bromido-copper(I)], Cu(C6N2H6O2)Br
  56. The crystal structure of 2,2-bis(3-methoxyphenyl)-1-tosyl-1,2-dihydro- 2λ4,3λ4  -[1,3,2]diazaborolo[4,5,1-ij]quinoline - dichloromethane (1/1)
  57. The crystal structure of catena-poly[bis(6-phenylpyridine-2-carboxylato-κ2 N,O)-(μ2-4,4′-bipyridne-κ2 N:N)cadmium(II)], C34H24N4O4Cd
  58. The crystal structure of 5,7-dinitropyrazolo[5,1-b]quinazolin-9(4H)-one, C10H5N5O5
  59. Crystal structure of rac-1,8-bis(2-carbamoylethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane, C22H46N6O2
  60. The crystal structure of (E)-N ′-(2-bromobenzylidene)-2-naphthohydrazide, C36H26Br2N4O2
  61. The crystal structure of 5-nitronaphthoquinone, C10H5NO4
  62. The crystal structure of (S, R p )-4–benzhydrylideneamino-12-(4-tert-butyl oxazolin-2-yl)[2.2]paracyclophane, C36H36N2O
  63. Synthesis and crystal structure of 2-(2-oxo-2-(o-tolyl)ethyl)-4H-chromen-4-one, C18H14O3
  64. Crystal structure of 2-(thiazol-2-yl)hexahydro-1H-4,7-epoxyisoindole-1,3(2H)-dione, C11H10N2O3S
  65. Crystal structure of N-(diaminomethylene)-1-(dimethylamino)-1-iminiomethanaminium dichloride, C4H13Cl2N5
  66. Crystal structure of poly[(μ3-3, 5-dichloro-2-hydroxy-benzoato-κ4 Cl,O:O′:O″) silver(I)], C7H3AgCl2O3
  67. The crystal structure of tetrakis(1-isopropylimidazole-κ1 N)-[μ2- imidazole-4,5-dicarboxylato-κ4 O,N,O′,N′)]- trioxido-divanadium, C29H41N10O7V2
  68. Crystal structure of catena-[(μ3-bromido)-(1H-1,2,4-triazol-1-yl)benzoato-κ1 N)copper(I)], C9H7BrCuN3O2
  69. The crystal structure of (E)-4-fluoro-N′-(1-(2-hydroxyphenyl)propylidene)benzohydrazide, C16H15FN2O2
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