Startseite The crystal structure of poly[2-(4-carboxypyridin-3-yl)terephthalpoly[diaqua-(μ4-2-(6-carboxylatopyridin-3-yl)terephthalato-κ5O,N:O′:O″,O‴)]) cadmium(II)] dihydrate, C28H20Cd3N2O16
Artikel Open Access

The crystal structure of poly[2-(4-carboxypyridin-3-yl)terephthalpoly[diaqua-(μ4-2-(6-carboxylatopyridin-3-yl)terephthalato-κ5O,N:O′:O″,O‴)]) cadmium(II)] dihydrate, C28H20Cd3N2O16

  • Wenqiang Li EMAIL logo und Jingxiao Zhang ORCID logo
Veröffentlicht/Copyright: 16. August 2023

Abstract

C28H20Cd3N2O16, triclinic, P 1 (no. 2), a = 7.3205(3) Å, b = 9.9488(5) Å, c = 10.0326(5) Å, α = 104.473(4)°, β = 91.566(4)°, γ = 90.191(4)°, V = 707.19(6) Å3, Z = 1, R gt (F) = 0.0239, wR ref (F2) = 0.0576, T = 293 K.

CCDC no.: 2285912

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: 0.32 × 0.28 × 0.26 mm
Wavelength: Mo Kα radiation (0.71073 Å)
μ: 2.32 mm−1
Diffractometer, scan mode: SuperNova, ω
θmax, completeness: 29.0°, >99 %
N(hkl)measured, N(hkl)unique, Rint: 6111, 3206, 0.015
Criterion for Iobs, N(hkl)gt: Iobs > 2 σ(Iobs), 2917
N(param)refined: 227
Programs: Bruker [1], SHELX [2, 3], Olex2 [4]
Table 2:

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

Atom x y z Uiso*/Ueq
C1 0.0940 (3) 0.4318 (3) 0.2724 (3) 0.0175 (5)
C2 0.2692 (4) 0.6214 (3) 0.2582 (3) 0.0194 (5)
H2 0.302528 0.684919 0.208919 0.023*
C3 0.3514 (3) 0.6319 (3) 0.3870 (2) 0.0171 (5)
C4 0.2911 (4) 0.5415 (3) 0.4621 (3) 0.0204 (5)
H4 0.336041 0.549351 0.551374 0.024*
C5 0.1628 (4) 0.4390 (3) 0.4028 (3) 0.0210 (5)
H5 0.124017 0.375977 0.450990 0.025*
C6 −0.0412 (4) 0.3199 (3) 0.1996 (3) 0.0217 (6)
C7 0.4969 (3) 0.8183 (3) 0.5723 (3) 0.0192 (5)
H7 0.397189 0.811924 0.626032 0.023*
C8 0.5022 (3) 0.7345 (3) 0.4389 (2) 0.0167 (5)
C9 0.6528 (4) 0.7459 (3) 0.3580 (2) 0.0187 (5)
C10 0.7876 (4) 0.8444 (3) 0.4106 (3) 0.0287 (7)
H10 0.883254 0.856034 0.355282 0.034*
C11 0.7822 (4) 0.9254 (3) 0.5439 (3) 0.0296 (7)
H11 0.875288 0.989615 0.578254 0.035*
C12 0.6381 (4) 0.9114 (3) 0.6269 (3) 0.0191 (5)
C13 0.6419 (4) 0.9916 (3) 0.7749 (3) 0.0204 (5)
C14 0.6901 (4) 0.6401 (3) 0.2244 (3) 0.0223 (6)
Cd1 0.29264 (3) 0.87593 (2) 0.94522 (2) 0.02201 (7)
Cd2 0.000000 0.500000 0.000000 0.03131 (9)
N1 0.1443 (3) 0.5241 (2) 0.2023 (2) 0.0181 (4)
O1 −0.1091 (3) 0.2416 (2) 0.2636 (2) 0.0337 (5)
O2 −0.0824 (3) 0.3120 (2) 0.07412 (19) 0.0261 (4)
O3 0.6478 (3) 0.5183 (2) 0.2199 (2) 0.0360 (5)
O4 0.7713 (3) 0.6788 (2) 0.13037 (19) 0.0313 (5)
O5 0.5130 (3) 0.9818 (2) 0.8502 (2) 0.0389 (6)
O6 0.7772 (3) 1.0687 (2) 0.8214 (2) 0.0307 (5)
O7 0.4973 (4) 0.7071 (3) 0.9364 (3) 0.0705 (10)
H7A 0.446366 0.625006 0.900417 0.106*
H7B 0.537080 0.700424 1.018843 0.106*
O8 0.1340 (3) 1.0595 (2) 0.9144 (3) 0.0409 (6)
H8A 0.035703 1.048823 0.865643 0.061*
H8B 0.184426 1.131230 0.899465 0.061*

1 Source of materials

The chemical reagents: 2-(4-carboxypyridin-3-yl) terephthalic acid, cadmium nitrate tetrahydrate (Cd(NO3)2·4H2O), acetonitrile (CH3CN) were purchased from Shanghai Macklin Biochemical Technology Co., Ltd with no further purification. The 2-(4-carboxypyridin-3-yl) terephthalic acid (14 mg, 0.05 mm), Cd(NO3)2·4H2O (31 mg, 0.1 mm) were dissolved in the mixture solutions of acetonitrile (3 mL) and water (2 mL). Then stir at room temperature for 10 min. After this, the mixture was transferred into a high-pressure stainless-steel reactor lined with Teflon, and heated at 150 °C for 72 h. After natural cooling to room temperature, yellow block crystals were obtained.

2 Experimental details

A Bruker D8 diffractometer equipped with MoKα radiation (λ = 0.71073 Å) was utilized for data collection. The intensity data obtained were processed and reduced using the Bruker Saint software [1]. For the refinement process, all hydrogen atom positions were assumed to be in idealized positions and treated as riding atoms. The Uiso values for the hydrogen atoms were set to 1.2 times the Ueq of the parent atoms. The structure solution was achieved using ShelXT [2], and the refinement was performed using ShelXL [3] incorporated in the Olex2 software [4].

3 Comment

Coordination polymers, also known as metal-organic frameworks (MOFs), have emerged as a significant area of research in materials science and chemistry [5], [6], [7], [8]. Their unique structural and chemical properties make them highly versatile and attractive for various applications. Researching coordination polymers provides insights into fundamental principles of coordination chemistry, supramolecular chemistry, and crystal engineering [79], [10], [11], [12]. The exploration of their structural diversity, tunable porosity, functional properties, and sustainable nature paves the way for creating innovative materials with tailored properties and applications. Here in, we supplied a novel coordination polymer belonging to a group of structures which are reported in the literature [13, 14].

In this study, we present the crystal structure analysis of the title compound. The coordination geometry around Cd atoms is distorted octahedrally and decahedrally, with two kinds of Cd atoms in the asymmetric unit. The Cd atoms are coordinated to oxygen and nitrogen atoms from neighboring ligands.

The crystal structure also reveals the presence of hydrogen bonding interactions between H atoms and oxygen atoms.

The detailed structural information presented in this study can contribute to the understanding of the physical and chemical properties of this compound and its potential applications in various fields.


Corresponding author: Wenqiang Li, College of Chemistry and Chemical Engineering, Luoyang Normal University, 471934, Luoyang, China, E-mail:

Funding source: Science and Technology Research Foundation of the Hubei Educational Committee

Award Identifier / Grant number: B2017099

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

  2. Research funding: This work was financially supported by the Science and Technology Research Foundation of the Hubei Educational Committee (B2017099).

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

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Received: 2023-06-30
Accepted: 2023-08-01
Published Online: 2023-08-16
Published in Print: 2023-10-26

© 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. The crystal structure of (N-([1,1′:4′,1″-terphenyl]-4,4′-diethyl)-2-(bis(pyridin-2-ylmethyl)amino)acetamide-κ4N,N,N″, O)tri(nitrato-kO, O′) samarium(III) - methanol - acetonitrile (1/1/1), C40H39SmN8O14
  4. The crystal structure of 6,6′-(((2-(dimethylamino)ethyl)azanediyl)bis(methylene))bis(2-chloro-4-methyl phenolate-κ4N,N,O,O′)-(pyridine-2,6-dicarboxylato-N,O,O′)-titanium(IV), C27H27Cl2N3O6Ti
  5. N′-[(1E)-(4–Fluorophenyl)methylidene]adamantane-1-carbohydrazide, C18H21FN2O
  6. Crystal structure of 4-bromo-3-nitro-1H-pyrazole-5-carboxylic acid monohydrate, C4H2N3BrO4·H2O
  7. Crystal structure of dipyridine-k1N-tris(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olato-k2O,O′)dysprosium(III), DyC43H67O6N2
  8. Crystal structure of cyclo[tetraiodido-bis{μ2-1-[(benzotriazol-1-yl)methyl]-1-H-1,3-(2-isopropyl-imidazol)-k2N:N}dicadmiun(II)], C26H30N10Cd2I4
  9. The crystal structure of tert-butyl (E)-3-(2-(benzylideneamino)phenyl)-1H-indole-1-carboxylate, C26H24N2O2
  10. The crystal structure of 4-(3-carboxy-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-1,4- dihydroquinolin-7-yl)-2-methylpiperazin-1-ium 2,5-dihydroxybenzoate methanol solvate, C27H32FN3O9
  11. Crystal structure of (μ2-1-(4,4′-bipyridine-κ2N:N′)-bis[diaqua-(4-iodopyridine-2,6-dicarboxylato-κ3O,N,O′)–cobalt(II)], C24H20Co2I2N4O12
  12. The crystal structure of dimethyl 4,4′-(10,20-diphenylporphyrin-5,15-diyl)dibenzoate dichloromethane solvate, C49H36N4O4Cl2
  13. (E)-2-((E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-ylidene)hydrazine-1-carbothioamide C14H23N3S1
  14. The crystal structure of [1-(4-(trifluoromethyl)phenyl)-3,4-dihydroquinolin-2(1H)-one], C16H12F3NO
  15. Crystal structure of (E)-2-amino-N′-((3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl)methylene)benzohydrazide – dimethylformamide – water (1/1/2), C15H16N4O3·C3H7NO·2H2O
  16. Crystal structure of 3-(4-bromophenyl)-5-methyl-1H-pyrazole, C10H9BrN2
  17. Crystal structure of 1,10-phenanthrolinium bromide dihydrate, C12H9N2Br
  18. Crystal structure of N-(4′-chloro-[1,1′-biphenyl]-2-yl)formamide, C13H10ClNO
  19. The crystal structure of nitroterephthalic acid, C8H5NO6
  20. Crystal structure of (2-((4-bromo-2,6-dichlorophenyl)amino)phenyl) (morpholino)methanone, C17H15BrCl2N2O2
  21. Crystal structure of tetraaqua-bis(ethanol-κO)-tetrakis(μ2-trifluoroacetate-κ2O:O′)-bis(trifluoroacetate-κ2O)digadolinium(III) Gd2C16H20O18F18
  22. The crystal structure of dimethyl 4,4′-[10,20-bis(2,6-difluorophenyl)porphyrin-5,15-diyl]dibenzoate chloroform solvate, C50H32Cl6F4N4O4
  23. The crystal structure of N,N′-((nitroazanediyl)bis(methylene))diacetamide, C6H12O4N4
  24. The crystal structure of [bis(2,2′-bipyridine-6-carboxylato-κ3N,N,O)magnesium(II)]dihydrate, C22H18N4O6Mg
  25. Crystal structure of poly[diaqua-(bis(μ2-1,4-bis(imidazol-1-ylmethyl)benzene)-κ2N,N′] cobalt(II)-tetraqua-bis(1,4-bis(imidazol-1-ylmethyl)benzene)-κ1N)-cobalt(II) di(2,5-thiophenedicarboxylate) dihydrate, C68H76Co2N16O16S2
  26. Crystal structure of poly[chlorido-μ2-chlorido-(μ2-1-[(2-ethyl-4-methyl-1H-imidazol-1-yl)methyl]-1H-benzotriazole-κN:N’)cadmium(II)], C13H15CdN5Cl2
  27. The crystal structure of (4-hydroxybenzenesulfonate)-k1O-6,6′-((1E,1′E)- (ethane-1,2-diylbis(azaneylylidene))bis(methaneylylidene)) bis(2-methoxyphenol)-κ2N,N,μ2O,O2O, O)-(methanol)-cobalt(II) sodium(I), C25H27CoN2NaO9S
  28. Crystal structure of (1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)(4-((2-methyl-6-(trifluoromethyl)pyrimidin-4-yl)amino)piperidin-1-yl)methanone, C17H18F6N6O
  29. Crystal structure of bis{[(cyclohexylimino)(phenylimino)-l5-(methyl)diethylazane-κ2N:N′]-(ethyl)-zinc(II)]}, C38H62N6Zn2
  30. Crystal structure of 2-[(4-bromobenzyl)thio]-5-(5-bromothiophen-2-yl)-1,3,4-oxadiazole, C13H8Br2N2OS2
  31. Crystal structure of 10-methoxy-7,11b,12,13-tetrahydro-6H-pyrazino [2′,3′:5,6]pyrazino[2,1-a]isoquinoline, C15H16N4O
  32. The crystal structure of 1-propyl-2-nitro-imidazole oxide, C6H9N3O3
  33. The crystal structure of 3-nitrobenzene-1,2-dicarboxylic acid–2-ethoxybenzamide (1/1), C17H16N2O8
  34. The structure of RUB-1, (C8H16N)6[B6Si48O108], a boron containing levyne-type zeolite, occluding N-methyl-quinuclidinium in the cage-like pores
  35. The crystal structure of diaqua-(naphthalene-4,5-dicarboxylate-1,8-dicarboxylic anhydride1O)-(4′-(4-(1H-benzimidazolyl-1-yl)phenyl)-2,2′:6′,2″-terpyridine-κ3N,N′,N″)–manganese(II) dihydrate, C42H27MnN5O9·2H2O
  36. Crystal structure of 6,6′-((1E,1′E)-hydrazine-1,2-diylidenebis(methanylylidene))bis (3-(3-bromopropoxy)phenol), C20H22Br2N2O4
  37. The crystal structure of 3-(2-hydroxyphenyl)-4-phenyl-6-(p-tolyl)-2H-pyran-2-one, C24H18O3
  38. Crystal structure of bis(μ2-2-(1,5-dimethyl–3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)imino)methyl)phenolato-κ4O:O,N,O′)-(nitrato-κ2O,O′)dicobalt(II), C36H32Co2N8O4
  39. Synthesis and crystal structure of (3E,5S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethylhexadecahydro-3H-cyclopenta[α] phenanthren-3-one O-(4-fluorobenzoyl) oxime, C28H36FNO2
  40. The crystal structure of 4-aminiumbiphenyl benzenesulfonate, C18H17NO3S
  41. Synthesis and crystal structure of 1-(7-hydroxy-3-(4-hydroxy-3-nitrophenyl)-4-oxo-4H-chromen-8-yl)-N,N-dimethylmethanaminiumnitrate, C18H17N3O9
  42. Crystal structure of N-(Ar)-N′-(Ar′)-formamidine, C14H12Br2N2O
  43. The crystal structure of 4-(2,4-dichlorophenyl)-2-(4-fluorophenyl)-5-methyl-1H-imidazole, C16H11Cl2FN2
  44. Crystal structure of 1-(4–chlorophenyl)-4-benzoyl-3-methyl-1H-pyrazol-5-ol, C17H13ClN2O2
  45. The crystal structure of 5-amino-1-methyl-4-nitroimidazole, C4H6O2N4
  46. Crystal structure of 1,3-diisopropyl-4,5-dimethylimidazol-2-ylidene-N,N′-bis(1,3-bis(2,6-diisopropylphenyl)-1,3-dihydro-2H-1,3,2-diazaborol-2-yl)-l2-germenediamine, C63H94B2GeN8
  47. The crystal structure of (bromido, chlorido)-tricarbonyl-(5,5′-dimethyl-2,2′-bipyridine)-rhenium(I), C15H12Br0.2Cl0.8N2O3Re1
  48. Crystal structure of [N(E),N′(E)]-N,N′-(1,4-phenylenedimethylidyne)bis-3,5-bis(propan-2-yl)-1H-pyrazol-4-amine, C26H36N6
  49. The crystal structure of poly[2-(4-carboxypyridin-3-yl)terephthalpoly[diaqua-(μ4-2-(6-carboxylatopyridin-3-yl)terephthalato-κ5O,N:O′:O″,O‴)]) cadmium(II)] dihydrate, C28H20Cd3N2O16
  50. Crystal structure of [tetraaqua-bis((3-carboxy-5-(pyridin-4-yl)benzoate-κ1N)cobalt(II)] tetrahydrate, C26H32CoN2O16
  51. Crystal structure of bis(μ2-azido-κ2N:N)-tetrakis(azido-κ1N)-tetrakis(1,10-phenanthroline-κ2N,N′)dibismuth(III), C48H32N26Bi2
  52. Crystal structure of (Z)-N-(4-(4-(4-((4,5,6-trimethoxy-3-oxobenzofuran-2(3H)-ylidene)methyl)phenoxy)butoxy)phenyl)acetamide, C30H31NO8
  53. Crystal structure of poly[diaqua-(μ2-1,3-di(1H-imidazol-1-yl)propane-κ2N:N′)-bis(μ2-5-carboxybenzene-1,3-dicarboxylato-O,O′:O″)-aqua-di-zinc dihydrate solvate], C27H28N4O16Zn2
  54. Crystal structure of 2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)malononitrile, C12H14N2
  55. Crystal structure of chlorido-(5-nitro-2-phenylpyridine-κ2N,C)-[(methylsulfinyl)methane-κ1S]platinum(II), C13H13ClN2O3PtS
  56. The crystal structure of the co-crystal 1,4-dioxane–4,6-bis(nitroimino)-1,3,5-triazinan-2-one(2/1), C11H19N7O9
  57. Crystal structure of [N(E),N′(E)]-N,N′-(1,4-phenylenedimethylidyne)bis-3,5-dimethyl-1H-pyrazol-4-amine di-methanol solvate, C18H20N6·2(CH3OH)
  58. Crystal structure of catena-poly[bis(μ2-azido-k2N:N′)-(nitrato-K2N:N′)-bis(1,10-phenanthroline-K2N:N′)samarium(III)], C24H16N11O3Sm
  59. Crystal structure of (Z)-2-(4-((5-bromopentyl)oxy)benzylidene)-4,5,6-trimethoxybenzofuran-3(2H)-one, C23H25BrO6
  60. Crystal structure of bis(3,5-dimethyl-1H-pyrazol-4-ammonium) tetrafluoroterephthate, 2[C5H10N3][C8F4O4]
  61. Crystal structure of 2-amino-4-(2-fluoro-4-(trifluoromethyl)phenyl)-9-methoxy-1,4,5,6-tetrahydrobenzo[h]quinazolin-3-ium chloride, C20H18ClF4N3O
  62. Crystal structure of 6-(pyridin-3-yl)-1,3,5-triazine-2,4-diamine-sebacic acid (2/1), C13H17N6O2
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