Home Physical Sciences Crystal structure of poly[diaqua-(μ4-4-(3,5-dicarboxy-κ1O-phenoxy)phthalato-κ3O:O′:O′)cadmium(II)], C16H12CdO11
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Crystal structure of poly[diaqua-(μ4-4-(3,5-dicarboxy-κ1O-phenoxy)phthalato-κ3O:O′:O′)cadmium(II)], C16H12CdO11

  • Tao Sun EMAIL logo and Ke Li
Published/Copyright: September 14, 2019

Abstract

C16H12CdO11, monoclinic, P21/c (no. 14), a = 14.6977(6) Å, b = 5.9706(2) Å, c = 20.7220(10) Å, β = 109.802(5)°, V = 1710.91(13) Å3, Z = 4, Rgt(F) = 0.0456, wRref(F2) = 0.1583, T = 296(2) K.

CCDC no.: 1949282

A part of the title 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:Red block
Size:0.42 × 0.32 × 0.26 mm
Wavelength:Mo Kα radiation (0.71073 Å)
μ:1.34 mm−1
Diffractometer, scan mode:SuperNova, ω
θmax, completeness:25.5°, >99%
N(hkl)measured, N(hkl)unique, Rint:18198, 3178, 0.052
Criterion for Iobs, N(hkl)gt:Iobs > 2 σ(Iobs), 2916
N(param)refined:257
Programs:Bruker [1], SHELX [2], [3]
Table 2:

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

AtomxyzUiso*/Ueq
Cd10.07442(3)0.05569(6)0.590967(19)0.0217(2)
O10.0404(3)0.2665(7)0.6729(2)0.0381(10)
H1A0.05940.19770.71250.057*
H1B−0.02200.27790.66330.057*
O2−0.0064(3)−0.2622(7)0.6020(2)0.0359(10)
H2A0.0338−0.37200.61780.054*
H2B−0.0426−0.30940.56190.054*
O30.2155(3)0.2564(7)0.6226(2)0.0363(10)
O40.1131(3)0.4061(6)0.5318(2)0.0353(11)
O50.1391(3)0.7247(7)0.41855(19)0.0296(9)
O60.0794(2)0.8885(6)0.49060(19)0.0189(8)
O70.4668(3)1.0787(6)0.5822(2)0.0284(10)
O80.6795(3)1.5397(6)0.7724(3)0.0355(11)
H80.70671.62530.80400.053*
O90.8182(3)1.3466(7)0.8137(2)0.0336(10)
O100.8578(3)0.6499(9)0.6915(2)0.0460(12)
O110.7450(3)0.5875(8)0.5895(2)0.0415(12)
H110.77550.47100.59170.062*
C10.1933(4)0.4061(8)0.5768(3)0.0208(12)
C20.2660(4)0.5838(8)0.5789(3)0.0178(11)
C30.3582(4)0.5740(9)0.6273(3)0.0252(13)
H30.37380.45570.65830.030*
C40.4273(4)0.7333(9)0.6309(3)0.0272(12)
H40.48850.72420.66410.033*
C50.4039(4)0.9080(8)0.5841(3)0.0203(11)
C60.3126(4)0.9237(8)0.5359(3)0.0193(11)
H60.29751.04330.50530.023*
C70.2432(3)0.7636(8)0.5325(2)0.0160(10)
C80.1462(3)0.7896(8)0.4770(3)0.0169(10)
C90.5630(4)1.0607(8)0.6236(3)0.0256(13)
C100.6215(4)0.8939(10)0.6122(3)0.0273(13)
H100.59720.79210.57650.033*
C110.7174(4)0.8821(10)0.6553(3)0.0216(11)
C120.7536(4)1.0367(9)0.7082(3)0.0241(12)
H120.81701.02480.73820.029*
C130.6954(4)1.2063(9)0.7158(3)0.0239(12)
C140.5989(4)1.2160(9)0.6747(3)0.0250(12)
H140.55881.32690.68180.030*
C150.7375(4)1.3724(9)0.7725(3)0.0241(12)
C160.7815(4)0.6991(10)0.6472(3)0.0295(13)

Source of material

A mixture of 5-(3′,4′-dicarboxylphenoxy)-isophthalic acid (35 mg, 0.1 mmol), and Cd(NO3)2⋅6H2O (29.1 mg, 0.1 mmol), were added to water (10 mL) in a 25 mL Teflon-lined autoclave. The mixture was heated at 423 K for 3 days and then slowly cooled down to room temperature. Red block crystals of the title compound were obtained.

Experimental details

The hydrogen atoms were placed in calculated positions riding on attached atoms with isotropic thermal parameters.

Comment

In recent years, research on coordination complexes has made considerable progress in the fields of supramolecular chemistry and crystal engineering, owing to their intriguing architectures and functional applications, such as catalysis, luminescence, gas storage, magnetism, molecular separation and sensors [4], [5], [6], [7]. It is well known that organic ligands play crucial roles in the design and construction of desirable frameworks [8], [9], [10]. And for this purpose, numerous multi-functional carboxylate ligands have been designed, synthesized and investigated deeply, owing to their inherent outstanding coordination capabilities and changeable coordination modes [11], [12]. The semi-rigid multicarboxylate ligand 3-(3,5-dicarboxyphenoxy)phthalic acid has eight possible coordination sites which can supply varied patterns (monodentate, bridging, chelating) to construct coordination polymers. The asymmetric unit of the title structure contains Cd(II) ion and 5-(3′,4′-dicarboxylphenoxy)-isophthalate dianion as ligand to construct a new 2D coordination polymer. The cadmium atom Cd1 is six-coordinated by four oxygen atoms from 5-(3′,4′-dicarboxylphenoxy)-isophthalate ligands and two oxygen atoms from coordinated water molecules. The Cd—O bond lengths range from 2.290(4) to 2.416(4) Å and are in the expected ranges [13]. This compound exhibits a 3D structure through hydrogen bonds.

References

1. Bruker. APEX3, SAINT-Plus, XPREP. Bruker AXS Inc., Madison, WI, USA (2016).Search in Google Scholar

2. 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

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

4. Wang, Y.; Wang, L.; Zhou, X.; Li, Y.; Li, J.: Three Cd(II) complexes based on pyridine containing mercaptotriazole and aromatic multi-carboxylates: syntheses, structures and luminescent properties. J. Mol. Struct. 1173 (2018) 612–619.10.1016/j.molstruc.2018.07.025Search in Google Scholar

5. Ma, L. F.; Han, M. L.; Qin, J. H.; Wang, L. Y.; Du, M.: MnII coordination polymers based on bi-, tri-, and tetranuclear and polymeric chain building units: crystal structures and magnetic properties. Inorg. Chem. 51 (2012) 9437–9442.10.1021/ic3012537Search in Google Scholar PubMed

6. Hogarth, G.: Metal-dithiocarbamate complexes: chemistry and biological activity. Mini Rev. Med. Chem. 12 (2012) 1202–1215.10.2174/138955712802762095Search in Google Scholar PubMed

7. Wang, X. F.; Du, K. J.; Wang, H. Q.; Zhang, X. L.; Nie, C. M.: A novel asymmetric chair-like hydroxyl-bridged tetra-copper compound: synthesis, supramolecular structure and magnetic property. J. Mol. Struct. 1138 (2017) 155–160.10.1016/j.molstruc.2017.03.007Search in Google Scholar

8. Fu, H. R.; Zhu, L.; Wang, K. L.; Wang, H. F.; Han, M. L.: Construction of a pillared-layer framework based on charge balance: CO2 adsorption and luminescence. Chin. J. Struct. Chem. 37 (2018) 461–466.Search in Google Scholar

9. Li, S. H.; Li, X. L.: A cadmium complex based on 5-methylisophthalic acid and 1,6-bis(imidazol-1-yl)hexane: synthesis, crystal structure, and photoluminescence properties. Synth. React. Inorg. Met.-Org. Chem. 43 (2013) 710–713.10.1080/15533174.2012.753630Search in Google Scholar

10. Li, S. H.; Han, M. L.; Liu, G. Z.; Ma, L. F.; Wang, L. Y.: Guestinduced single-crystal-to-single-crystal transformations of a new 4-connected 3D cadmium(II) metal-organic framework. RSC Adv. 5 (2015) 17588–17591.10.1039/C5RA00621JSearch in Google Scholar

11. Zhao, Y.; Li, S. H.: Synthesis and crystal structure of a new three-dimensional complex constructed from thiophene-2,5-dicarboxylic acid. Synth. React. Inorg. Met.-Org. Chem. 45 (2015) 921–925.10.1080/15533174.2013.843565Search in Google Scholar

12. Li, S. H.; Wu, H. X.; Chai, N.: A cobalt(II) complex based on 5-methoxyisophthalic acid and 1,6-bis(1,2,4-triazol-1-yl)hexane: synthesis, crystal structure and magnetic properties. Synth. React. Inorg. Met.-Org. Chem. 43 (2013) 1487–1491.10.1080/15533174.2012.757750Search in Google Scholar

13. Si, C.-D.; Hu, D.-C.; Fan, Y.; Wu, Y.; Yao, X.-Q.; Yang, Y.-X.; Liu, J.-C.: Seven coordination polymers derived from semirigid tetracarboxylic acids and N-donor ligands: topological structures, unusual magnetic properties, and photoluminescences. Cryst. Growth Des. 15 (2015) 2419–2432.10.1021/acs.cgd.5b00205Search in Google Scholar

Received: 2019-06-13
Accepted: 2019-08-26
Published Online: 2019-09-14
Published in Print: 2019-11-26

©2019 Tao Sun et al., published by De Gruyter, Berlin/Boston

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

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  60. Crystal structure of (cyclohexane-1,4-diammonium) 4-[(4-carboxylatophenyl)disulfanyl]benzoate dimethylsulphoxide hydrate (1/1/1/1), [C6H16N2]2+[C14H8O4S2]2−⋅C2H6OS⋅H2O
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  62. Crystal structure of chlorido-dimethyl-(phenylpiperazine-1-carbodithioato-κ2S,S′)tin(IV), C13H19ClN2S2Sn
  63. Crystal structure of (N-n-butyl, N-methyl-dithiocarbamato-κ2 S,S′)-chlorido-dimethyl-tin(IV), C8H18ClNS2Sn
  64. Crystal structure of (2,2′-bipyridyl)bis(4-bromobenzyl)dibromidotin(IV), C24H20Br4N2Sn
  65. Crystal structure of (2,2′-bipyridyl)bis(4-chlorobenzyl)dichloridotin(IV), C24H20Cl4N2Sn
  66. Crystal structure of N-methyl-N-phenyl(methylsulfanyl)carbothioamide, C9H11NS2
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  68. Crystal structure of catena-{di-aqua-sodium [n-butyl(methyl)carbamothioyl]sulfanide}n, [C6H16NNaO2S2]n
  69. Crystal structure of (2-([1,1-bis(hydroxymethyl)-2-oxyethyl]iminomethyl)-5-(n-decyl)phenolato)-dimethyl-tin(IV), C23H39NO5Sn
  70. Crystal structure of 4-chloro-N′-[(1E)-(3-ethoxy-2-hydroxyphenyl)methylidene]benzohydrazide – a Z′ = 3 structure, C16H15ClN2O3
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