Home Physical Sciences Crystal structure of catena-poly[diaqua-(μ2-2,5-dihydroxyterephthalato-κ4O,O′:O′′,O′′′)cadmium(II)], C8H8O8Cd
Article Open Access

Crystal structure of catena-poly[diaqua-(μ2-2,5-dihydroxyterephthalato-κ4O,O′:O′′,O′′′)cadmium(II)], C8H8O8Cd

  • Li-ping Xue EMAIL logo
Published/Copyright: February 1, 2018

Abstract

C8H8O8Cd, monoclinic, C2/c (no. 15), a = 16.5170(11) Å, b = 5.4639(3) Å, c = 11.5875(9) Å, β = 108.992(8)°, V = 988.81(12) Å3, Z = 4, Rgt(F) = 0.0196, wRref(F2) = 0.0510, T = 286.74(11) K.

CCDC no.:: 1572937

Table 1:

Data collection and handling.

Crystal:Block, light yellow
Size:0.31 × 0.27 × 0.26 mm
Wavelength:Mo Kα radiation (0.71073 Å)
μ:2.24 mm−1
Diffractometer, scan mode:SuperNova EosS2, ω-scans
θmax, completeness:25.5°, >98%
N(hkl)measured, N(hkl)unique, Rint:2735, 908, 0.018
Criterion for Iobs, N(hkl)gt:Iobs > 2 σ(Iobs), 870
N(param)refined:80
Programs:CrysAlisPRO [1], SHELX [2, 3] , OLEX2 [4]
Table 2:

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

AtomxyzUiso*/Ueq
Cd10.50000.91903(4)0.75000.02355(13)
O10.36474(11)0.7610(3)0.68666(16)0.0317(4)
O20.45032(12)0.6099(3)0.59440(19)0.0291(4)
O40.28479(14)−0.0922(3)0.3479(2)0.0377(5)
H40.2444−0.18660.32150.057*
O30.44619(13)1.2020(4)0.8396(2)0.0431(5)
H1W0.48581.26360.89920.065*
H2W0.41291.13460.87290.065*
C10.37993(17)0.6078(4)0.6138(2)0.0229(6)
C20.31235(16)0.4263(4)0.5542(2)0.0216(6)
C40.26589(18)0.0759(4)0.4222(3)0.0243(6)
C30.32694(15)0.2507(5)0.4763(2)0.0248(6)
H30.37860.25090.46050.030*

Source of material

A mixture of Cd(OAc)2⋅2H2O (26.7 mg, 0.1 mmol), 2,5-dihydroxy-1,4-benzenedicarboxylic acid (18.9 mg, 0.1 mmol), NaOH (2 mg, 0.05 mmol) and 5 mL distilled water in a 25 mL Teflon-lined autoclave was kept under autogenous pressure at 353 K for 4 days. After cooling to room temperature at a rate of 5 K h−1, light yellow block crystals were collected by filtration and washed with distilled water in 27% yield. Elemental analysis calculated for C8H8CdO8: C 27.86, H 2.32%; found C 27.90, H 2.38%.

Experimental details

Hydrogen atoms were placed in their geometrically idealized positions and constrained to ride on their parent atoms.

Discussion

Coordination polymers built from metal ions with multifunctional organic ligands have attracted increasing interest not only due to their esthetical structures, but also owing to their potential applications in luminescence, magnetism, drug delivery, gas storage and catalysis [5], [6], [7], [8]. Among, the design of suitable ligands and the reasonable selection of central metal ions are crucial to the construction of the resulting complexes. At present, many multicarboxylate or heterocylic carboxylic acids are used for this purpose. The 2,5-dihydroxy-1,4-benzenedicarboxylate ligand (H2-DHBDC) is a good ligand bearing two carboxylate groups and may show versatile coordination modes, which makes it a useful bridge to construct coordination polymers [9, 10] .

The title compound, C8H8O8Cd, was prepared under mild hydrothermal condition. Single crystal X-ray structural analysis reveals that the asymmetric unit of the crystal structure consists of half of Cd(II) ion, half of H2-DHBDC2− ligand and one coordinated water molecule. Each Cd(II) ion is in a distorted trigonal prism environment finished by six carboxylate oxygen atoms from two H2-DHBDC2− ligands and two water molecules. The distances of Cd(1)—O bonds range from 2.2043(19) to 2.4114(19) Å, which are similar to other Cd-based complexes [11, 12] . Each H2-DHBDC2− ligand bridges two adjacent Cd(II) ions to form a one-dimensional chain structure. Bond lengths and angles in the organic ligand are in the expected ranges [13]. In crystal structure of the title compound, there are three hydrogen bonding interactions O(4)—H(4)⋯O(1A), O(3)—H(2W)⋯O(4B) and O(3)—H(1W)⋯O(2C) with O⋯O distances of 2.543, 2.764 and 2.761 Å, respectively (A = 0.5−x, 0.5−y, 1−z; B = x, 1−y, 0.5+z; C = 1−x, 1+y, 1.5−z). Thus, the one-dimensional chains of the title compound are expanded into a three-dimensional supramolecular structure.

Acknowledgements

We thank the Natural Science Foundation of Henan Province (No. 172102310333) for the financial support.

References

Agilent Technologies: CrysAlisPRO Software system, version 1.171.38.41r, Agilent Technologies UK Ltd, Oxford, UK (2015).Search in Google Scholar

Sheldrick, G. M.: SHELXT-integrated space-group and crystal-structure determination. Acta Crystallogr. A71 (2015) 3–8.10.1107/S2053273314026370Search in Google Scholar PubMed PubMed Central

Sheldrick, G. M.: Crystal structure refinement with SHELXL. Acta Crystallogr. C71 (2015) 3–8.10.1107/S2053229614024218Search in Google Scholar PubMed PubMed Central

Dolomanov, O. V.; Bourhis, L. J.; Gildea, R. J.; Howard, J. A. K.; Puschmann, H.: OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Crystallogr. 42 (2009) 339–341.10.1107/S0021889808042726Search in Google Scholar

Kitagawa, S.; Kitaura, R.; Noro, S.: Functional porous coordination polymers. Angew. Chem. Int. Ed. 43 (2004) 2334–2375.10.1002/anie.200300610Search in Google Scholar PubMed

Yoon, M.; Srirambalaji, R.; Kim, K.: Homochiral metal–organic frameworks for asymmetric heterogeneous catalysis. Chem. Rev. 112 (2011) 1196–1231.10.1021/cr2003147Search in Google Scholar PubMed

Bünzli, J. C. G.; Piguet, C.: Lanthanide-containing molecular and supramolecular polymetallic functional assemblies. Chem Rev. 102 (2002) 1897–1928.10.1021/cr010299jSearch in Google Scholar PubMed

Sun, C. Y.; Zheng, X. J.; Gao, S.; Li, L. C.; Jin, L. P.: Multiple regulated assembly, crystal structures and magnetic properties of porous coordination polymers with flexible ligands. Eur. J. Inorg. Chem. (2005) 4150–4159.10.1002/ejic.200500217Search in Google Scholar

Chen, J. J.; Kong, X.; Sumida, K.; Manumpil, M. A.; Long, J. R.; Reimer, J. A.: Ex situ NMR relaxometry of metal–organic frameworks for rapid surface-area screening. Angew. Chem. Int. Ed. 52 (2013) 12043–12046.10.1002/anie.201305247Search in Google Scholar PubMed

Wang, Y. L.; Jiang, Y. L.; Xiahou, Z. J.; Fu, J. H.; Liu, Q. Y.: Diversity of lanthanide (III)-2,5-dihydroxy-1,4-benzenedicarboxylate extended frameworks: syntheses, structures, and magnetic properties. Dalton Trans. 41 (2012) 11428–11437.10.1039/c2dt31090bSearch in Google Scholar PubMed

Xue, L.; Li, Z.; Li, S.; Wang, J.: Synthesis, crystal structure and fluorescent property of a new one-dimensional cadmium(II) coordination polymer based on 3,4-thiophenedicarboxylic acid and 1,10-phenanthroline. Chin. J. Struct. Chem. 32 (2013) 704–708.Search in Google Scholar

Li, Z.; Xue, L.; Li, S.; Wang, J.; Zhao, B.; Kan, J.; Su, W.: Bis(pyridyl) ancillary ligands modulated uninodal 4-, 5-and 6-connected Cd(II) coordination polymers based on 3,4-thiophenedicarboxylate linker. CrystEngComm 15 (2013) 2745–2752.10.1039/c3ce26686aSearch in Google Scholar

Zhao, L. T.; Wei, Y.-N.; Li, C.-B.; Song, X. S.; Li, J.-R.: Crystal structure of poly[diaqua-(1,10-phenanthroline)-(μ2-2,5-dihydroxyterephthalato)-bis(μ4-2,5-dihydroxyterephthalato)dicerium(III)], C24H16CeN2O10. Z. Kristallogr. NCS 232 (2017) 241–243.10.1515/ncrs-2016-0223Search in Google Scholar

Received: 2017-10-29
Accepted: 2018-1-19
Published Online: 2018-2-1
Published in Print: 2018-3-28

©2018 Li-ping Xue, published by De Gruyter, Berlin/Boston

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Articles in the same Issue

  1. Cover and Frontmatter
  2. Crystal structure and optical properties of diaqua-tris(nitrato-κ2O,O′)-bis(4,4,5,5-tetramethyl-2-(p-pyridyl)imidazoline-1-oxyl 3-oxide-κN)praseodymium(III), C24H36N9O15Pr
  3. Crystal structure of dimethanol-bis(μ2-methanol-κ2O:O)-bis{3-((4-methoxy-2-oxidobenzylidene)amino)-2-oxo-2H-chromen-4-olato-κ3O,N,O′}dimanganese(II), C38H38Mn2N2O14
  4. Crystal structure of catena-poly[diaqua-bis(μ2-2-(2-((2,6-dichlorophenyl)amino)phenyl)acetato-κ3O,O′:O′)calcium(II)], C56H48N4Ca2Cl8O12
  5. Crystal structure of catena-poly[triaqua-(isophthalato-κO)-(μ2-1,6-di(1H-imidazol-1-yl)hexane-κ2N:N′)]nickel(II), C20H28N4NiO7
  6. Crystal structure of cyclo[hexaqua-bis[1-[(2-ethyl-1H-imidazol-1-yl) methyl]-1H-benzotriazole-κ2N:N′]-bis(sulfato-κ1O)dicadmium(II)] monohydrate, C24H42Cd2N10O16S2
  7. Crystal Structure of bis(2-fluorbenzoato-κO)-bis(1,10-phenanthroline-κ2N,N′)manganese(II) dihydrate, C38H28F2MnN4O6
  8. Crystal structure of tetrapropylammonium 5-hydroxyisophthalate tetrahydrate, C20H41NO9
  9. Crystal structural of 2-amino-4-(3-bromophenyl)-3-cyano-7,7-dimethyl-5-oxo-4H-5,6,7,8-tetrahydrobenzo[b]pyran, C18H17BrN2O2
  10. Crystal structural of 2-amino-4-(4-methoxyphenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile, C17H16N2O3
  11. Crystal structure of catena-poly[aqua(μ2-1,3-bis(1H-benzo[d]imidazol-1-yl)propane-κ2N:N′)-(μ2-5-(tert-butyl)isophthalate-κ3O,O′:O′′)nickel(II)], C29H30N4NiO5
  12. Crystal structure of catena-poly[(μ2-dicyanamido-κ2N:N′)-(μ2-2-(pyridin-2-yl)ethan-1-olato-κ3N,O:O′)copper(II)], C9H8CuN4O
  13. Crystal structure of bis(5,5′-((butane-1,4-diylbis(azanylylidene))bis(methanylylidene))bis(3-(ethoxycarbonyl)-2,4-dimethylpyrrol-1-ido-k4N,N′,N′′,N′′′)copper(II), C24H32CuN4O4
  14. The crystal structure of the formamide solvate of (17b)-estra-1,3,5(10)-triene-3,17diol, C19H27NO3
  15. Crystal structure of catena-poly[diaqua-bis(μ2-1H-benzo[d]imidazole-5-carboxylato-κ2N:O)nickel(II)] dihydrate, C16H18N4NiO8
  16. Crystal structure of dibromido[(1,2-bis(diisopropylphosphino)-1,2-dicarba-closo-dodecaborane-κ2P,P′]nickel(II), C14H38B10NiBr2P2
  17. The crystal structure of catena-poly[aquachlorido(3,3′-([4,4′-bipyridine]-1,1′-diium-1,1′-diylbis(methylene))dibenzoato-κ2O:O′)copper(II)] chloride dihydrate, C26H26Cl2CuN2O7
  18. The crystal structure of N′-(2-nitrobenzylidene)-2-phenylacetohydrazide, C15H13N3O3
  19. Crystal structure of dichlorido bis[1-[(2-methyl-1H-benzoimidazol-1-yl)methyl]-1H-benzotriazole-κ1N]cadmium(II), C30H26CdCl2N10
  20. Crystal structure of aqua-bis(3-(2-pyridyl)-5-(4-pyridyl)-1H-1,2,4-triazole-κ2N,N′)copper(II) sulfate tetrahydrate, C24H28CuN10O9S
  21. Crystal structure of dibromido-carbonyl-(η6-p-cymene)osmium(II), C11H14Br2OOs
  22. Crystal structure of catena-poly[chlorido-(μ2-chlorido)-bis(imidazole-κN)copper(II)] C6H8Cl2CuN4
  23. Crystal structure of [(1,2-bis(dicyclohexylphosphino)-1,2-dicarba-closo-dodecaborane-κ2P,P′]dibromidonickel(II)), C26H54B10NiBr2P2
  24. Crystal structure of dichlorido[1,1′-bis(diphenylphosphanyl)ferrocene-κ2P,P′]zinc(II), C34H28FeCl2P2Zn
  25. Crystal structure of tris(μ2-2-(pyridin-2-yl)ethan-1-olato-κ3N,O:O)-trithiocyanato-κN-dicobalt(III), C24H24Co2N6O3S3
  26. The crystal structure of diaqua-2,2′-((cyclohexane-1,2-diylbis(azanylylidene))bis(methanylylidene))diphenolato-κ4N,N′,O,O′)manganese(III) perchlorate, C20H24MnClN2O4
  27. Crystal structure of bis(μ3-chlorido)-bis(μ2-chlorido)-tetrakis(μ2-2,6-bis (diphenylmethyl)-4-t-butylphenolato)tetralithium(I)dicobalt(II) toluene solvate, C75.5H70Cl2CoLi2O2
  28. The crystal structure of hexaaqua-bis(μ2-3-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)propanoato-κ2O:O′)-tetrakis(3-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)propanoato-κO)dierbium(III) octahydrate, C60H76N18O32Er2
  29. Crystal structure of dimethylammonium bis(naphthalene-2,3-diolato)borate, C22H20BNO4
  30. Crystal structure of 2-amino-4-(4-nitro-phenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile, C18H17N3O4
  31. The crystal structure of (E)-4-chloro-2-(((5-methylpyridin-2-yl)imino)methyl)phenol, C13H11ClN2O
  32. Crystal structure of bis(N,N,N-trimethylbutanaminium) poly[heptaselenidotristannate(IV)], C14H36N2Se7Sn3
  33. The crystal structure of N-((3,5-di-tert-butyl-4-hydroxyphenyl)(phenyl)methyl)-4-methylbenzenesulfonamide, C28H35N3S
  34. Crystal structure of 2-(4-chlorophenyl)-2,3-dihydro-1H-perimidine, C17H13Cl1N2
  35. The Crystal structure of 2-iodo-1-(p-tolyl)propan-1-one, C10H11IO
  36. Crystal structure of ethyl 1-(4-bromobenzyl)-3-phenyl-1H-pyrazole-5-carboxylate, C19H17BrN2O2
  37. Crystal structure of ethyl 1-(4-fluorobenzyl)-3-phenyl-1H-pyrazole-5-carboxylate, C19H17FN2O2
  38. Crystal structure of catena-poly[diaqua-(μ2-2,5-dihydroxyterephthalato-κ4O,O′:O′′,O′′′)cadmium(II)], C8H8O8Cd
  39. Crystal structure of tetraaqua-bis[6-(1H-imidazol-1-yl-κN)nicotinato]zinc(II), C18H20N6O8Zn
  40. Crystal structure of dichlorido-bis(N-phenyl-2-(quinolin-8-yloxy)acetamide-κ2N,O) – acetone (2/1), C35.5H31N4O4.5Cl2Cu
  41. Crystal Structure of ethyl (E)-3,4-dimethyl-5-((2-(4-methylbenzoyl)hydrazono)methyl)-1H-pyrrole-2-carboxylate — water — ethanol (1/1/1), C20H29N3O5
  42. Crystal structure of 5-((4-(1H-benzo[d]imidazol-2-yl)-2-methoxyphenoxy)methyl)-2-chlorothiazole - trichloromethane - methanol (1/1/1), C20H19Cl4N3O3S
  43. The crystal structure of a matrine derivative: 41S,7aS,12S,13aR,13bR)-12-(4-methylpiperazin-1-yl)dodecahydro-1H,5H,10H-dipyrido[2,1-f:3′,2′,1′-ij][1,6]naphthyridin-10-one, C20H34N4O
  44. Crystal structure of cesium beryllophosphate, Be3Cs2P4O14
  45. Crystal Structure of 3-((3-hydroxybenzyl)ammonio)-3-phenylpropanoate, C16H17NO3
  46. Crystal structure of 9,10-dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium chloride — 4-hydroxy-3-methoxybenzoic acid — water (2/1/5), C48H54N2Cl2O17
  47. The crystal structure of (1R, 2R)-N1,N2-diferrocenyl-1,2-cyclohexanedicarboxamide, C28H30Fe2N2O2
  48. Crystal structure of N-(2-methylphenyl)ethoxycarbothioamide, C10H13NOS
  49. Crystal Structure of ethyl (E)-2,4-dimethyl-5-((2-tosylhydrazono)methyl)-1H-pyrrole-3-carboxylate monohydrate, C17H23N3O5
  50. Crystal structure of Diiodo-(N′-((quinolin-8-yl)methylene)isonicotinohydrazide κ3N,N′,O)cadium(II) – dimethylformamide (1/1), C19H19N5O2CdI2
  51. Crystal structure of dinitrato-(N′-((quinolin-8-yl)methylene)isonicotinohydrazide κ3-N,N′,O)copper(II), C16H12N6O7Cu
  52. Crystal structure of benzoato-κO-bis(1,3,5-triaza-7-phosphaadamantane-κP)silver(I) monohydrate C19H31AgN6O3P2
  53. Crystal structure of (E)-2-(anthracen-9-ylmethylene)hydrazine-1-carbothioamide, C16H13N3S
  54. The crystal structure of 8-chloro-7-ethyl-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione, C9H11ClN4O2
  55. Crystal structure of {5,5′-((propane-1,3-diylbis(azanylylidene))bis(methanylylidene))bis(3-(ethoxycarbonyl)-2,4-dimethylpyrrol-1-ido)-κ4N,N′,N′′,N′′′}zinc(II), C23H30N4O4Cu
  56. Crystal structure of bis(4-dimethylamino-pyridin-1-ium)tetrafluorosuccinate, C18H22F4N4O4
  57. Crystal structure of dimethyl 3,9-dibenzyl-6,12-dicyclohexyl-3,9-diazahexacyclo [6.4.0.02,7.04,11.05,10]-dodecane-1,11-dicarboxylate, C40H50N2O4
  58. Crystal structure of diethyl 3,9-diphenyl-6,12-bis(3-methoxyphenyl)-3,9-diazahexacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,11-dicarboxylate, C42H42N2O6
  59. Crystal structure of bis(acetato-κO)-bis(1-(pyridin-2-yl)ethan-1-one oxime-κ2N,N′)nickel(II), C18H22N4NiO6
  60. Crystal structure of (N-(3-ethoxy-2-oxidobenzylidene)-4-fluorobenzohydrazonato-κ3N,O,O′)-diphenyltin(IV), C28H23FN2O3Sn
  61. Crystal structure of {N-(3-ethoxy-2-oxidobenzylidene)-4-fluorobenzohydrazonato-κ3O,N,O′}dimethyltin(IV), C18H19FN2O3Sn
Downloaded on 19.12.2025 from https://www.degruyterbrill.com/document/doi/10.1515/ncrs-2017-0270/html
Scroll to top button