Startseite Crystal structure of [triaqua-(8-carboxymethoxy-quinoline-2-carboxylate-κ4N,O,O,O)cadmium(II)]monohydrate, C12H15NO9Cd
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Crystal structure of [triaqua-(8-carboxymethoxy-quinoline-2-carboxylate-κ4N,O,O,O)cadmium(II)]monohydrate, C12H15NO9Cd

  • Wang Li-Hua , Yan Xi-Hai , Wang Yuan-Fang und Tai Xi-Shi ORCID logo EMAIL logo
Veröffentlicht/Copyright: 3. November 2023

Abstract

C12H15NO9Cd, triclinic, P 1 (no. 2), a = 7.5263(5) Å, b = 8.0953(3) Å, c = 12.4005(8) Å, α = 86.814(4)°, β = 79.845(5)°, γ = 86.140(4)°, V = 741.28(7) Å3, Z = 2, R gt (F) = 0.0759, wR ref (F2) = 0.2248, T = 295 K.

CCDC no.: 2303505

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: Colorless block
Size: 0.15 × 0.13 × 0.11 mm
Wavelength: Cu Kα radiation (1.54184 Å)
μ: 12.3 mm−1
Diffractometer, scan mode: XtaLAB Synergy, ω
θmax, completeness: 77.1°, 99 %
N(hkl)measured, N(hkl)unique, Rint: 8374, 2922, 0.108
Criterion for Iobs, N(hkl)gt: Iobs > 2σ (Iobs), 2635
N(param)refined: 218
Programs: Bruker [1], Olex2 [2], SHELX [3], Diamond [4]
Table 2:

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

Atom x y z Uiso*/Ueq
C1 0.3080 (11) 0.5684 (11) 0.2203 (8) 0.0367 (18)
C2 0.3419 (10) 0.6194 (10) 0.3307 (6) 0.0296 (15)
C3 0.2190 (11) 0.5875 (11) 0.4285 (8) 0.0401 (19)
H3 0.110923 0.534042 0.426935 0.048*
C4 0.2583 (11) 0.6350 (10) 0.5262 (7) 0.0349 (17)
H4 0.175747 0.615150 0.592321 0.042*
C5 0.4197 (10) 0.7129 (10) 0.5296 (6) 0.0302 (15)
C6 0.5325 (10) 0.7387 (9) 0.4279 (6) 0.0257 (14)
C7 0.6977 (10) 0.8177 (10) 0.4243 (6) 0.0304 (15)
C8 0.7418 (13) 0.8646 (11) 0.5211 (7) 0.0402 (19)
H8 0.851926 0.915929 0.520102 0.048*
C9 0.6266 (13) 0.8374 (12) 0.6196 (7) 0.043 (2)
H9 0.659376 0.872008 0.685002 0.052*
C10 0.4684 (12) 0.7631 (11) 0.6260 (7) 0.0382 (18)
H10 0.392177 0.745397 0.694783 0.046*
C11 0.9494 (10) 0.9329 (11) 0.3065 (7) 0.0363 (17)
H11A 1.038494 0.885502 0.351369 0.044*
H11B 0.912682 1.047488 0.328725 0.044*
C12 1.0322 (10) 0.9333 (11) 0.1855 (7) 0.0342 (17)
Cd1 0.68674 (7) 0.73115 (8) 0.15633 (5) 0.0404 (3)
N1 0.4948 (8) 0.6930 (8) 0.3303 (5) 0.0258 (12)
O1 0.1713 (10) 0.4903 (10) 0.2203 (7) 0.0559 (19)
O2 0.4219 (8) 0.6039 (8) 0.1378 (5) 0.0403 (14)
O3 0.7954 (8) 0.8349 (9) 0.3226 (5) 0.0393 (14)
O4 1.1721 (8) 1.0150 (9) 0.1632 (6) 0.0491 (16)
O5 0.9624 (8) 0.8615 (8) 0.1211 (5) 0.0383 (13)
O6 0.5511 (9) 0.9894 (9) 0.1330 (7) 0.0476 (16)
H6A 0.639024 1.041224 0.097359 0.071*
H6B 0.487085 0.971386 0.085314 0.071*
O7 0.7530 (14) 0.7112 (10) −0.0314 (6) 0.062 (2)
H7A 0.791299 0.785865 −0.079098 0.093*
H7B 0.735298 0.630695 −0.068619 0.093*
O8 0.8277 (8) 0.4752 (8) 0.1815 (5) 0.0381 (13)
H8A 0.931587 0.486766 0.197633 0.057*
H8B 0.850278 0.426923 0.120758 0.057*
O9 0.7464 (8) 0.2558 (8) 0.0387 (5) 0.0379 (13)
H9A 0.681590 0.318088 −0.000848 0.057*
H9B 0.822249 0.199228 −0.008604 0.057*

1 Source of materials

The title complex was synthesized as following: 0.1336 g 8-carboxymethoxy-quinoline-2-carboxylic acid (0.5 mmol), 0.040 g NaOH (1.0 mmol) and 0.0771 g cadmium nitrate tetrahydrate (0.25 mmol), were added to a solution of ethanol–water (30 ml, v:v = 1:1) with stirring. The reaction mixture reacted for 6 h at 70 °C. After cooling to room temperature, the filtrate was transferred to a small flask. The colorless needle crystals of the title complex were obtained after 15 days.

2 Experimental details

The hydrogen atoms were positioned geometrically (C–H = 0.95–0.99  Å, O–H = 0.85–0.87 Å). Their U iso values were set to 1.2U eq or 1.5U eq of the parent atoms.

3 Comment

The deprotonoated anion of the, 8-carboxymethoxyquinoline-2-carboxylic acid showed excellent coordination abilities through tetradentate O,O,N,O-chelate modes. Its Mn(II), Co(II), Ni(II), and Cu(II) complexes shows excellent properties such as its mononuclear Co(II) complex exhibits the typical field-induced slow magnetic relaxation behavior and binding ability of CT–DAN. Its one-dimensional zig–zag chain Ni(II) complex can be considered a quantum antiferromagnet [5,6]. Our research group has been engaged in the synthesis and structural characterization of related metal complexes [7], [8], [9], [10].

The molecular structure and atom-labeling scheme of the title Cd(II) complex is shown in the Figure. The title complex contains one Cd(II) ion, one 8-carboxymethoxy-quinoline-2-carboxylate ligand, three coordinated water molecules, and one uncoordinated water molecules. The Cd(II) ion is hepta-coordinated with three oxygen atoms (O2, O3 and O5) and one nitrogen atom (N1) of 8-carboxymethoxy-quinoline-2-carboxylate ligand, and three oxygen atoms (O6, O7 and O8) of three coordinated water molecules, forming a distorted pentagonal bipyramidal. The nitrogen (N1), three oxygen atoms (O2, O3 and O5) of 8-carboxymethoxy-quinoline-2-carboxylate ligand and one oxygen atom (O7) of coordinated water molecule form the basal plane, and two oxygen atoms (O6 and O8) of two coordinated water molecules are at the axial position. The bond lengths of Cd–O are 2.290(7)–2.551(6) Å, and the Cd–N bond length is 2.393(6) Å, which is coincident with other Cd(II) complexes [11,12]. The dihedral angles of ring 1 (Cd1–O2–C1–C2–N1–Cd1), and ring 2 (Cd1–O3–C7–C6–N1–Cd1) is 0.38°, and ring 2 and ring 3 (Cd1–O3–C11–C12–O5–Cd1) are and 3.72°, respectively, indicating that the Cd(II) complex molecule is coplanar. The Cd(II) complex molecules form 3D network by the O–H⋯O hydrogen bonds.


Corresponding author: Tai Xi-Shi, College of Chemistry and Chemical Engineering, Weifang University, Weifang, Shandong 261061, P.R. China, E-mail:

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

  2. Research funding: Talent Training Support of Henan Academy of Sciences (Nos. 220608086, 230608020, 20208005), the National Natural Science Foundation of China (No. 21171132, https://doi.org/10.13039/501100001809), and Science Foundation of Weifang (2020ZJ1054).

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

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Received: 2023-09-22
Accepted: 2023-10-25
Published Online: 2023-11-03
Published in Print: 2024-02-26

© 2023 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. Crystal structure of poly[diaqua-(μ4-3,3′-di(1H-1,2,4-triazol-1-yl)-[1,1′-biphenyl]-4,4′-dicarboxylate-N:N′:O:O′)cadmium(II)], C18H14N6O6Cd
  4. Crystal structure of (8R,8′S,13S,13′R)-8,8′-bis(hydroxymethyl)-9,9′,10,10′-tetramethoxy-5,5′,6,6′,8,8′,13,13′-octahydro-[13,13′-bi[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinoline]-7,7′-diium chloride-methanol (1/2), C46H58N2O14Cl2
  5. The crystal structure of 8-methoxy-2,2-diphenyl-tosyl-1,2-dihydro-2λ4,3λ4-[1,3,2]diazaborolo[4,5,1-ig]quinoline, C29H25BN2O3S
  6. Crystal structure of aqua-(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ4N,N′,N″,N‴)copper(II) 5-carboxyisophthalate tetrahydrate, C25H50N4CuO11
  7. The crystal structure of 1-(naphthalen-2-ylsulfonyl)-2,2-diphenyl-1,2-dihydro-2λ4,3λ4-[1,3,2]diazaborolo[4,5,1-ij]quinoline, C31H23BN2O2S
  8. Crystal structure of iodido-(η6-benzene) (1-(pyridin-2-yl)-N-(p-fluoro-methanamine)-κ2N,Nʹ)ruthenium(II) hexaflourophosphate, (C18H15F7IN2RuP)
  9. The crystal structure of 1-(3-oxo-1-phenyl-3-(p-tolyl) propylidene)-1,3-dihydro-2H-inden-2-one, C25H20O2
  10. Crystal structure of tricyclohexyl[4-(4H-1,2,4-triazol-4-yl)-benzoato-κO]tin(IV), C27H39N3O2Sn
  11. Crystal structure of [triaqua-(8-carboxymethoxy-quinoline-2-carboxylate-κ4N,O,O,O)cadmium(II)]monohydrate, C12H15NO9Cd
  12. Crystal structure of ethyl 2-((4-(3,5-dimethylisoxazol-4-yl)-2,6-difluorophenyl)amino)benzoate, C20H18F2N2O3
  13. The crystal structure of 2-(hydroxymethyl)-2-(4H-1,2,4-triazol-4-yl)propane-1,3-diol, C6H11N3O3
  14. The crystal structure of 1,2-bis(2,4-dinitrophenyl) hydrazine, C12H8N6O8
  15. Crystal structure of 1-(2,6-dichloro-4-(3,5-dimethylisoxazol-4-yl)phenyl)-1,2-dihydro-4H-benzo[d][1,3]oxazin-4-one, C19H14Cl2N2O3
  16. The crystal structure of 5-amino-5-oxo-4-(1-oxo-4-(2-oxopyrrolidin-1-yl)isoindolin-2-yl)pentanoic acid, C17H19N3O5
  17. Crystal structure of N2,N6-bis(2-(((Z)-5-bromo-2-hydroxybenzylidene)amino) phenyl)pyridine-2,6-dicarboxamide, C33H23Br2N5O4
  18. The crystal structure of (E)-2-methoxy-6-(((5-methyl-1,3,4-thiadiazol-2-yl)imino)methyl)phenol, C11H11N3O2S
  19. The crystal structure of 3-((tert-butyldiphenylsilyl)methyl)-5,5-diphenyl-6-(p-tolyl) tetrahydro-2H-pyran-2-one, C41H42O2Si
  20. Crystal structure of 9-fluoro-4-(6-methoxypyridin-3-yl)-5,6-dihydrobenzo[h]quinazolin-2-amine, C18H15FN4O
  21. The crystal structure of 2-bromo-5-(4-cyanophenoxy)benzyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate, C21H19BrN2O3
  22. Crystal structure of 3,3′-(1,4-phenylenebis(methylene))bis(1-isopropyl-1H-imidazol-3-ium) bis(hexafluorophosphate(V)), C10H14F6N2P
  23. The crystal structure of 2,2-di(thiophen-3-yl)-1-tosyl-1,2-dihydro-2λ4,3λ4-[1,3,2]diazaborolo[4,5,1-ig]quinoline, C24H19BN2O2S3
  24. Crystal structure of 5-bromo-1-(2-iodobenzoyl)-1H-indole-3-carbaldehyde, C16H9BrINO2
  25. The crystal structure of monocarbonyl-2-carboxypyridinato-κ2N,O-triphenylphosphine-rhodium(I) acetonitrile solvate, C26H20.50N1.50O3PRh
  26. Crystal structure of dichlorido-tetrakis(1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol-κ1N)manganese(II), C60H68O4N12Cl10Mn
  27. Crystal structure of 3-(tert-butyldiphenylsilyl)-1-(2,6-dichlorophenyl)-2,2-diphenylpropan-1-ol, C37H36Cl2OSi
  28. Crystal structure of langite from Mine du Pradet (France)
  29. The crystal structure of 5′-(furan-2-yl)-3′-((4-methylphenyl)sulfonamido)-3′,4′,5′,6′-tetrahydro-[1,1′:3′,1″-terphenyl]-4′-carboxylic acid, C30H27NO5S
  30. Synthesis and crystal structure of bis{2-(((4-acetophenone)imino)methyl)-4-fluorophenolato-κ2N,O}zinc(II), C30H22F2N2O4Zn
  31. The crystal structure of poly[(tripyridine-κ3N,N′,N″) μ3-(pyridine-3,4-dicarboxylate-κ3N:O:O′) manganese(II)], C22H22N4O8Mn
  32. The crystal structure of (E)-4-chloro-N′-(1-(4-hydroxyphenyl)propylidene)benzohydrazide, C16H15ClN2O2
  33. Synthesis and crystal structure of bis{2-(tert-butyl)-6-((E)-((4-((E)-1-(methoxyimino) ethyl)phenyl)imino)methyl)phenolato-κ2N,O}cobalt(II), C40H46CoN4O4
  34. Crystal structure of tetraaqua-[(1-(carboxymethyl)-1H-pyrazole-3-carboxylato-κ2N,O)cobalt(II)], C6H12CoN2O8
  35. (6R,7S)-2,3,13-trimethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3′,4′]cycloocta [1′,2′:4,5]benzo[1,2-d][1,3]dioxol-1-ol, C22H26O6
  36. Crystal structure of 2-((2,6-dichloro-4-(3,5-dimethylisoxazol-4-yl)phenyl)amino)benzoic acid, C18H14Cl2N2O3
  37. Crystal structure of (5aS,6aS,8aR,9R,11aS, 11bS,13R,13aS)-1,1,8a,11a-tetramethyl-9-((S)-1-((S)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl)-3-oxo-1,7,8,8a,9,10,11,11a,11b,12,13,13a-dodecahydro-3H,6H-cyclopenta[5,6]cyclopropa[1,8a]naphtho[2,1-c]oxepin-13-yl acetate, C32H44O6
  38. Crystal structure of catena-poly[triaqua-(μ2-1-(4-carboxylatophenyl)-4-oxo-1,4-dihydropyridazine-3-carboxylato-O,O′:O″)cobalt(II)], C12H12N2O8Co
  39. Crystal structure of 3-[(furan-2-ylmethyl)-amino]-2-(2,3,4,5-tetrafluoro-benzoyl)-acrylic acid ethyl ester, C17H13F4NO4
  40. Crystal structure of methyl 4-(2-ethoxy-2-oxoethoxy)-3-methoxybenzoate, C13H16O6
  41. Crystal structure of 4-bromo-2-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile, C13H7BrClF3N2
  42. The crystal structure of triaqua-(8-carboxymethoxy-quinoline-2-carboxylate-κ3N,O,O)nickel(II) monohydrate, C12H15NO9Ni
  43. Crystal structure of dihydroxy(2,4,6-triisopro-pylphenyl)telluronium trifluoromethanesulfonate, C16H25F3O5STe
  44. The crystal structure of 1-(carboxymethyl)-1H-imidazole 3-oxide
  45. The crystal structure of 1,3,5-tris(dibromomethyl)benzene, C9H6Br6
  46. Crystal structure of (Z)-3-(4-methoxyphenyl)-4-(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)-N-phenylthiazol-2(3H)-imine, C25H21N5OS
  47. Crystal structure of (Z)-3-(3-(4-hydroxyphenyl)-2-(phenylimino)-2,3-dihydrothiazol-4-yl)-2H-chromen-2-one, C24H16N2O3S
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