Startseite Crystal structure of poly[aqua-(pyridine-3-carboxylato-κ1 N)(pyridine-3-carboxylato-κ2 O,O′) cadmium(II)] dihydrate, C12H14N2O7Cd
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Crystal structure of poly[aqua-(pyridine-3-carboxylato-κ1 N)(pyridine-3-carboxylato-κ2 O,O′) cadmium(II)] dihydrate, C12H14N2O7Cd

  • Yu-Quan Feng ORCID logo EMAIL logo , Shu-Yang Chen und Zi-Long Yue
Veröffentlicht/Copyright: 28. Oktober 2024

Abstract

C12H14N2O7Cd, monoclinic, P21/c (no. 14), a = 13.105(7) Å, b = 7.927 (4) Å, c = 15.281 (9) Å, β = 110.220(9)°, V = 1489.6(14) Å3, Z = 4, R gt (F) = 0.0246, wR ref (F 2) = 0.0530, T = 293 K.

CCDC no.: 2389940

A part 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: Colorless rod
Size: 0.32 × 0.25 × 0.21 mm
Wavelength: Mo Kα radiation (0.71073 Å)
μ: 1.50 mm−1
Diffractometer, scan mode: Bruker APEX-II, φ and ω
θ max, completeness: 26.0°, >99 %
N(hkl)measured, N(hkl)unique, R int: 7804, 2917, 0.028
Criterion for I obs, N(hkl)gt: I obs > 2σ(I obs), 2,494
N(param)refined: 217
Programs: Olex2, 1 , 2 SHELX 3
Table 2:

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

Atom x y z U iso*/U eq
Cd1 0.20015 (2) −0.11585 (2) 0.29145 (2) 0.02936 (8)
C1 −0.0307 (2) −0.2090 (4) 0.1252 (2) 0.0355 (7)
H1 −0.0588 −0.1989 0.1731 0.043*
C2 −0.0969 (2) −0.2697 (4) 0.0406 (2) 0.0446 (8)
H2 −0.1690 −0.2972 0.0310 0.054*
C3 −0.0549 (2) −0.2893 (4) −0.03006 (19) 0.0415 (7)
H3 −0.0974 −0.3344 −0.0872 0.050*
C4 0.0510 (2) −0.2412 (3) −0.01483 (18) 0.0319 (6)
C5 0.1101 (2) −0.1774 (4) 0.07094 (19) 0.0359 (7)
H5 0.1808 −0.1414 0.0808 0.043*
C6 0.1040 (3) −0.2669 (4) −0.0869 (2) 0.0393 (7)
C7 0.2690 (2) 0.1889 (3) 0.23668 (19) 0.0298 (6)
C8 0.30509 (19) 0.3655 (3) 0.22750 (17) 0.0267 (6)
C9 0.2655 (2) 0.5007 (3) 0.26319 (18) 0.0304 (6)
H9 0.2152 0.4792 0.2924 0.036*
C10 0.3702 (2) 0.6881 (4) 0.2180 (2) 0.0394 (7)
H10 0.3935 0.7982 0.2154 0.047*
C11 0.4139 (2) 0.5625 (4) 0.1810 (2) 0.0457 (8)
H11 0.4657 0.5872 0.1538 0.055*
C12 0.3803 (2) 0.3991 (4) 0.1845 (2) 0.0393 (7)
H12 0.4078 0.3120 0.1583 0.047*
N1 0.07228 (18) −0.1639 (3) 0.14160 (15) 0.0352 (6)
N2 0.29528 (18) 0.6603 (3) 0.25805 (16) 0.0319 (5)
O1 0.19146 (18) −0.1932 (3) −0.07813 (15) 0.0578 (6)
O2 0.05941 (18) −0.3681 (3) −0.15195 (14) 0.0501 (6)
O3 0.30077 (16) 0.0718 (2) 0.19791 (14) 0.0412 (5)
O4 0.20952 (15) 0.1683 (2) 0.28513 (14) 0.0396 (5)
O1W 0.3677 (2) −0.0498 (3) 0.4126 (2) 0.0750 (9)
H1WA 0.403 (3) −0.116 (5) 0.446 (3) 0.090*
H1WB 0.388 (3) 0.045 (3) 0.424 (3) 0.090*
O2W 0.4741 (2) 0.2729 (3) 0.4695 (2) 0.0567 (7)
H2WA 0.515 (3) 0.327 (5) 0.461 (3) 0.068*
H2WB 0.439 (3) 0.329 (5) 0.486 (3) 0.068*
O3W 0.3589 (2) 0.5011 (3) 0.54082 (19) 0.0559 (7)
H3WA 0.305 (3) 0.550 (5) 0.506 (3) 0.067*
H3WB 0.350 (3) 0.471 (5) 0.586 (3) 0.067*

1 Source of material

The title compound [Cd(H2O)(C6H4NO2)2]·2H2O was synthesized by means of a mixed solvothermal method. The mixture of Cd(NO3)2·4H2O (0.16 g), pyridine-3-carboxylic acid (C6H5NO2, 0.12 g), ethylene glycol (3.0 mL) and H2O (1.5 mL) was transferred into 50 mL Teflon-lined stainless steel vessels and heated at 160 °C for 144 h. After cooling it to the room temperature, the colorless rod crystals were isolated, washed with distilled water and dried at the room temperature (yield: 83 % based on Cd(NO3)2·4H2O).

2 Experimental details

Hydrogen atoms bounded to the C atoms from the pyridine-3-carboxylato anions were positioned geometrically and refined using a riding model, with C–H = 0.93 Å, with U iso(H) = 1.2 times U eq(C). Hydrogen atoms on water molecules (O1W, O2W and O3W) were generated by Fourier difference peaks. The restrictive refinement of dfix was applied to deal with the distance of O1W and H1WB sites in the crystal structure.

3 Comment

The construction of metal polymers using the organic ligands containing N/O coordinated sites and metal ions have attracted considerable attention due to their varieties of structural features and potential performance. 4 , 5 , 6 , 7 Organic Some polydentate ligands can provide multiple coordination sites and exhibit flexible coordination geometry, which not only improved their structural dimensions and enriched the structural chemistry of metal polymers. 8 , 9 , 10 , 11 The pyridine-3-carboxylic acid (C6H5NO2) can be regarded as an excellent tridentate organic molecule for design and synthesis of metal polymers with new structural architecture. In this text, we reported a new cadmium polymer containing the tridentate ligand pyridine-3-carboxylate by means of a mixed solvothermal method. The polymer exhibited an interesting two-dimensional layered structure constructed by Cd2+ cations, pyridine-3-carboxylato anions and coordinated water molecules. The water molecules (O2W and O3W) were located between the layers. The molecular structural unit of the title polymer is shown in figure. Each Cd(II) cation adopts seven-coordinated by four O atoms and two N atoms from surrounding four different pyridine-3-carboxylato ligands and one O atom from the coordinated water molecule, leading to a capped octahedral geometric configuration {CdN2O5}. The bond lengths of Cd–O and Cd–N are in the ranges of 2.260(2)–2.701(2) Å and 2.354(2)–2.325(2) Å, respectively. These bond distances fall in their normal scopes and are well agree with previously reported cadmium coordination polymers. 12 , 13 , 14 , 15 , 16 , 17 , 18 It is worth noting that three sites (two O atoms and one N atom) of the ligand are all coordinated with cadmium cations in the title polymer. Through the flexible coordination modes between Cd2+ cations and pyridine-3-carboxylato ligands, a fascinating two-dimensional layered structure is formed. The structural features of the title polymer are comparable to those of known cadmium polymers catena-(tetrakis(μ 2-nicotinato–N,O,O′)-bis(μ 2-nicotinato–N,O)-tetraaqua-tri-cadmium(II)) (EKEJIN-221066, [Cd3(C6H4NO2)6·4H2O], A), 13 catena-[tetrakis(μ 2-3-pyridylcarboxylato–N,O,O′)-bis(μ 2-3-pyridylcarboxylato)-tetra-aqua-tri-cadmium] (EKEJIN01–288902, [Cd1·5(C6H4NO2)3)·2H2O], B) 17 and catena-((μ 2–Nicotinato–N,O,O′)-diaqua-(nicotinato–O,O′)-cadmium(II)) (EYINUV-248132, [Cd(C6H4NO2)2)(H2O)2], C): 18 (i) for the coordination mode of Cd2+ cations, the coordination numbers of Cd(1) sites in the title polymer and the above three polymers are the same (7-coordinated), while their coordination atoms are different: the title polymer, A and B exhibit the {CdN2O5} coordination modes, and the polymer C displays the {CdNO6} coordination geometry; (ii) In terms of structural dimension, the title polymer, A and B all own the 2D layered structure, while polymer C forms a 1D chain structure; (iii) From the water molecules, the title polymer contains the coordinated water molecules and free water molecules, while the remaining three polymers contain only coordinated water molecules. Within the layered structure, the distance of the adjacent Cd(II)⋯Cd(II) cations is 7.927(2) Å. In addition, the hydrogen bonds of O–H⋯O (table) and ππ stacking interactions between parallel pyridine rings belonged to pyridine-3-carboxylato ligands (C1–C5, N1, Centroid-to-Centroid distances: 3.725(1) Å and 3.625(6) Å) can be observed in the packing structure. Under the action of these hydrogen bonds and ππ stacking interactions, a three-dimensional supramolecular structure of the titled compound are generated.


Corresponding author: Yu-Quan Feng, College of Chemistry and Pharmacy Engineering, Nanyang Normal University, Nanyang 473061, China, E-mail:

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

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

  3. Research funding: National Natural Science Foundation of China (no. 21601095) and the National Natural Science Foundation Project Cultivation Fund of Nanyang Normal University (no. 2023PY004).

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Received: 2024-07-14
Accepted: 2024-10-10
Published Online: 2024-10-28
Published in Print: 2024-12-17

© 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. Crystal structure of 3-nitrophenol-2,1,3-benzoselenadiazole (1/1), C12H9N3O3Se
  4. Crystal structure of diaqua-(hydroxido)-{μ-[2-(hydroxy)-5-[(4-nitrophenyl)diazenyl]benzoato]}-{2-hydroxy-5-[(4-nitrophenyl)diazenyl]benzoato}-(1,10-phenanthroline)-diterbium hydrate, C38H27.4N8O12.2Tb
  5. Crystal structure of poly[bis(μ3-3-fluoro-4-(1H-1,2,4-triazol-1-yl)benzoato-κ3 O:O′:N)cadmium(II)] – dimethylformamide (1/1), C21H17CdF2N7O5
  6. The crystal structure of 2-amino-N-(pyridin-2-yl)benzamide, C12H11N3O
  7. The crystal structure of 2,3-di(pyridin-2-yl)-2,3-dihydroquinazolin-4(1H)-one, C18H14N4O
  8. Crystal structure of 2-chloro-4-fluorobenzyl (R)-2-(6-methoxynaphthalen-2-yl)propanoate, C21H18ClFO3
  9. Crystal structure of [1-(4-carboxyphenyl)-4-oxo-1,4-dihydropyridazine-3-carboxylic acid]-(methylsulfinyl)methane, C15H16N2O6S
  10. The crystal structure of 2-ethyl-1,1-dimethyl-1H-benzo[e]indole, C16H17N
  11. The crystal structure of (Z)-5-amino-N -hydroxy-1H-pyrazole-4-carboximidamide, C4H7N5O
  12. The crystal structure of 2,2,5-trimethyl-3-(4-(4-(5-phenyl-4,5-dihydroisoxazol-3-yl)thiazol-2-yl)phenyl)imidazolidin-4-one, C24H24N4O2S
  13. The crystal structure of tetrakis(μ2-acetato-κ2 O:O′)-bis[(4′-phenyl-4,2′:6′,4″-terpyridine-κ1 N)dicopper(II)], C25H21CuN3O4
  14. Crystal structure of poly(3-thiophenecarboxylato-κ 3 O,O′:O′)-(methanol-κO)cadmium(II), C11H10O5S2Cd
  15. The crystal structure of dichloridobis[4′-(p-methoxylphenyl)-4,2′:6′,4″-terpyridine-κN] zinc(II), C44H34Cl2N6O2Zn
  16. The crystal structure of 1-(2-carboxyethyl)-1H-imidazole 3-oxide
  17. Crystal structure of 1,1′,1″-(nitrilotris(ethane-2,1-diyl))tris(3-(4-(((E)-pyridin-2-ylmethylene)amino)phenyl)urea), C45H47N13O4
  18. Crystal structure of a (E)-4-bromo-N-(4-(diethylamino)-2-hydroxybenzylidene) benzenaminium acetate ─ 4-bromoaniline (1/1)
  19. Crystal structure of 2,2′-(iminobis(methylene))bis(benzimidazolium) bis(p-toluenesulfonate), C30H31N5O6S2
  20. The crystal structure of alogliptinium meta-chlorobenzoate
  21. Crystal structure of 4-bromobenzyl 2-(6-methoxy-naphthalen-2-yl)propanoate, C21H19BrO3
  22. The hydrated double salt structure of (E)-4-(2-benzylidenehydrazine-1-carbonyl)pyridin-1-ium cation with 2-hydroxybenzoate and benzoate anions
  23. Crystal structure of (R)(R)-5-chloro-3-((S,1E,3E)-3,5-dimethyl-hepta-1,3-dien-1-yl)-7-methyl-6,8-dioxo-2,6,7,8-tetrahydroisoquinolin-7-yl acetate, C21H24ClNO4
  24. The crystal structure of bis(3-oxo-1,3-diphenylprop-1-en-1-olato-κ 2 O:O′)-bis(1,4-dioxane-κ 1 O)nickel(II), C38H38O8Ni
  25. Crystal structure of poly[aqua-(pyridine-3-carboxylato-κ1 N)(pyridine-3-carboxylato-κ2 O,O′) cadmium(II)] dihydrate, C12H14N2O7Cd
  26. The crystal structure of 4-(4-phenyl-5-(((1-(2,4,6-tribromophenyl)-1H-1,2,3-triazol-4-yl)methyl)thio)-4H-1,2,4-triazol-3-yl)pyridine, C22H14Br3N7S
  27. The crystal structure of N-benzylquinoline-2-carbothioamide, C17H14N2S
  28. Crystal structure of bis(3-isopropylphenyl)-4,4′-bipyridinium dichloride dihydrate, C28H30N2⋅2Cl⋅2H2O
  29. The crystal structure of ethyl 2-amino-4-(cyanophenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate, C19H18N2O4
  30. Crystal structure of (4R,10S)-6-hydroxy-7-isopropyl-4,10-dimethyl-1,2,3,5-hexahydro-6,10-epoxyazulen-9-one, C15H22O3
  31. The crystal structure of (E)-(2-(2-hydroxy-3-methoxybenzylidene)aminophenyl)arsonic acid, C14H14AsNO5
  32. The crystal structure of poly[(μ 2-2-aminoisophthalato-κ4O,O′:O″:O″′)-(N-methylpyrrolidone κ1O)-dioxido-uranium(VI)], C13H14N2O7U
  33. The crystal structure of the co-crystal isonicotinamide · terephthalic acid, C8H6O4·2(C6H6N2O)
  34. The crystal structure of (E)-1-phenyl-3-(p-tolylthio)but-2-en-1-one, C17H16OS
  35. The crystal structure of 4,5-bis((Z)-chloro(hydroxyimino)methyl)-1H-imidazol-3-ium chloride monohydrate
  36. The crystal structure of 1,2-bis(4-(dimethylamino)phenyl)ethane-1,2-dione. C18H20N2O2
  37. Crystal structure of 2-chloro-4-fluorobenzyl 2-acetoxybenzoate, C16H12ClFO4
  38. Crystal structure of methyl 1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate, C19H14N2O2
  39. Crystal structure of (3-(dimethoxymethyl)-5-methoxy-1H-indol-1-yl)(5-fluoro-2-iodophenyl)methanone, C19H17FINO4
  40. Crystal structure of tetrachlorido-bis(1-[(1H-triazole-1-yl)methyl]-1H-benzotriazole-κ2 N:N′)dicopper, C36H32Cu2N24Cl4
  41. Crystal structure of 2-(2,3-bis(4-methoxyphenyl)-1H-pyrrolo[2,3-b]quinoxalin-1-yl)anilin, C30H24N4O2
  42. Crystal structure of 5,7-dihydroxy-2-phenyl-4H-chromen-4-one–N,N-dimethylformamide(1/1), C18H17NO5
  43. The crystal structure of bis(μ 2-biphenyl-2,2′-dicarboxylato)-diaqua-bis(nitrato)-bis(2,2′:6′,2′′-terpyridine)dineodymium(III), C46H32I2N8Nd2O16
  44. Crystal structure of (Z)-4-amino-N -((4-chlorophenyl)(phenyl)methylene)benzohydrazide, C20H16ClN3O
  45. Crystal structure of (E)-6,8-dimethoxy-4-(4-morpholinobenzylidene)-3,4-dihydro-1-benzoxepin-5(2H)-one, C23H25NO5
  46. Crystal structure of (R)-2-((3-(3-aminopiperidin-1-yl)-6-methyl-5-oxo-1,2,4-triazin-4(5H)-yl) methyl)-4-fluorobenzonitrile benzoate monohydrate, C24H27FN6O4
  47. The crystal structure of [triaqua-(8-carboxymethoxy-quinoline-2-carboxylato-κ 3 N,O,O)copper(II)]monohydrate, C12H15NO9Cu
  48. Crystal structure of (((4-chlorophenyl)sulfonyl)glycinato-κ 2 N,O)bis(1,10-phenanthroline-κ 2 N,N′)cobalt(II) tetrahydrate, C32H30ClCoN5O8S
  49. Crystal structure of (((3-nitrophenyl)sulfonyl)-β-alaninato-κO)bis(2,2′-bipyridine-κ 2 N, N′)copper(II) 3-nitrobenzenesulfonate, C35H29CuN7O11S2
  50. Crystal structure of 3-phenoxybenzyl 2-(6-methoxynaphthalen-2-yl)propanoate, C27H24O4
  51. 6-(2′,3′-Dihydroxy-3′-methylbutyl)-7-methoxy-8-(3″-methylbut-2″-en-1″-yl)-2H-chromen-2-one, C20H26O5
  52. Crystal structure of bromido-(2,2′:6′,2″-terpyridine-4′-onato-κ3N)palladium(II) methanol solvate
  53. The crystal structure of ethyl 2-amino-(4-nitrophenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate, C20H22N2O6
  54. Crystal structure of (1E,3E,5E)-1,6-bis(4-(pentyloxy)phenyl)hexa-1,3,5-triene, C28H36O2
  55. The crystal structure of tris(2-bromo-4-methylphenyl)amine, C21H18Br3N
  56. The crystal structure of 3-(2,5-dimethylanilino)-1-(2,5-dimethylphenyl)-4-methyl-1H-pyrrole-2,5-dione, C21H22N2O2
  57. Crystal structure of dicarbonyl (μ2-indole-2-carboxylato κ2 O:O′)tris(triphenylarsine-κAs)dirhodium(I) acetone solvate, C68H56As3NO5Rh2
  58. The crystal structure of 4-chloro-2-formylphenyl 4-methylbenzenesulfonate, C14H11ClO4S
  59. Crystal structure of 4-iodobenzyl 2-(6-methoxynaphthalen-2-yl) propanoate, C21H19IO3
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