Startseite Crystal structure of poly[(μ4-5-tert-butylisophthalato-κ4O:O′:O′′:O′′′)-(1,3-dimethyl-2-imidazolidinone-κO)zinc(II)] C17H22N2O5Zn
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Crystal structure of poly[(μ4-5-tert-butylisophthalato-κ4O:O′:O′′:O′′′)-(1,3-dimethyl-2-imidazolidinone-κO)zinc(II)] C17H22N2O5Zn

  • Chang Xin-Hong EMAIL logo
Veröffentlicht/Copyright: 31. Juli 2018

Abstract

C17H22N2O5Zn, monoclinic, P21/c (no. 14), a = 12.577(3) Å, b = 10.932(2) Å, c = 14.726(3) Å, β = 107.145(2)°, V = 1934.7(7) Å3, Z = 4, Rgt(F) = 0.0329, wRref(F2) = 0.0808, T = 296(2) K.

CCDC no.: 1839414

The crystal structure is shown in the figure. Tables 1 and 2 contain details on crystal structure and measurement conditions and a list of the atoms including atomic coordinates and displacement parameters.

Table 1:

Data collection and handling.

Crystal:Colorless block
Size:0.32 × 0.15 × 0.11 mm
Wavelength:Mo Kα radiation (0.71073 Å)
μ:1.30 mm−1
Diffractometer, scan mode:Bruker SMART, φ and ω-scans
θmax, completeness:25.5°, >99%
N(hkl)measured, N(hkl)unique, Rint:3592, 3592, 0.0466
Criterion for Iobs, N(hkl)gt:Iobs > 2 σ(Iobs), 2894
N(param)refined:245
Programs:Bruker programs [1], SHELX [2, 3]
Table 2:

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

AtomxyzUiso*/Ueq
Zn10.08568(2)0.40200(3)0.02282(3)0.02324(11)
O10.1665(3)0.5040(3)0.1369(2)0.0460(9)
O20.0312(2)0.6453(3)0.1019(2)0.0440(7)
O30.0278(2)0.8554(3)0.4080(2)0.0452(8)
O40.1619(3)0.9957(3)0.4460(2)0.0454(8)
O50.17793(15)0.2530(2)0.0435(5)0.0424(5)
N10.1615(4)0.0688(4)0.1119(3)0.0656(13)
N20.1648(4)0.0722(4)−0.0347(3)0.0666(13)
C10.1852(3)0.6793(3)0.2346(2)0.0283(8)
C20.1271(2)0.7510(3)0.2797(5)0.0279(6)
H20.04970.74970.26000.033*
C30.1836(3)0.8260(3)0.3552(3)0.0281(8)
C40.2985(3)0.8323(4)0.3809(3)0.0370(10)
H40.33560.88680.42820.044*
C50.3594(2)0.7592(3)0.3375(7)0.0422(8)
C60.3007(3)0.6817(4)0.2645(3)0.0375(10)
H60.33990.63050.23530.045*
C70.1226(3)0.6031(4)0.1511(3)0.0314(9)
C80.1190(3)0.8988(4)0.4074(3)0.0307(8)
C90.4874(3)0.7642(4)0.3677(6)0.0705(13)
C10a0.5306(8)0.6354(7)0.4032(9)0.099(3)
H10Aa0.50410.57740.35260.149*
H10Ba0.50400.61310.45570.149*
H10Ca0.61050.63560.42330.149*
C10′b0.5402(11)0.6754(11)0.3176(10)0.099(3)
H10Db0.61860.69160.33350.149*
H10Eb0.50740.68350.25020.149*
H10Fb0.52870.59370.33670.149*
C11a0.5263(12)0.7905(12)0.2799(8)0.107(3)
H11Aa0.60580.79840.29900.160*
H11Ba0.49300.86510.25050.160*
H11Ca0.50430.72430.23550.160*
C11′b0.5187(11)0.8964(8)0.3496(11)0.107(3)
H11Db0.59570.91060.38300.160*
H11Eb0.47330.95260.37190.160*
H11Fb0.50670.90830.28280.160*
C12a0.5397(9)0.8569(9)0.4434(8)0.102(3)
H12Aa0.61900.85530.45600.153*
H12Ba0.52110.83740.50040.153*
H12Ca0.51220.93700.42190.153*
C12′b0.5297(15)0.7451(12)0.4758(8)0.102(3)
H12Db0.51180.66370.49090.153*
H12Eb0.49480.80330.50670.153*
H12Fb0.60890.75640.49730.153*
C130.1674(2)0.1398(3)0.0400(4)0.0355(7)
C140.1595(7)−0.0583(5)0.0877(6)0.091(2)
H14A0.0929−0.09780.09390.109*
H14B0.2243−0.10050.12770.109*
C150.1604(7)−0.0563(5)−0.0144(6)0.093(2)
H15A0.2249−0.0989−0.02190.111*
H15B0.0936−0.0936−0.05570.111*
C160.1677(6)0.1145(6)0.2052(4)0.091(2)
H16A0.17070.20220.20500.136*
H16B0.23330.08300.25060.136*
H16C0.10310.08860.22220.136*
C170.1715(6)0.1177(6)−0.1239(4)0.099(2)
H17A0.17150.2055−0.12280.148*
H17B0.10860.0891−0.17390.148*
H17C0.23880.0890−0.13470.148*
  1. Occupancies: a = 0.544(8), b = 0.456(8).

Source of material

In a typical experiment 5-tert-butylisophthalic acid (0.02 g, 0.1 mmol), and zinc acetate (0.02 g, 0.1 mmol) were added to 1,3-dimethyl-2-imidazolidinone (10 mL) in a teflon-lined stainless steel reactor. The mixture was heated at 373 K for 3 days, and then slowly cooled down to room temperature. Colorless block crystals of the title compound were obtained.

Experimental details

The hydrogen atoms were placed at calculated positions with the SHELX program (AFIX options: 43 and 147).

Discussion

In the past few decades, the preparation and study of coordination polymers has attracted people’s continuous attention and effort, because of their potential applications in many areas, for example, magnetism, adsorption, catalysis, and luminescence, as well as their charming architectures and topologies [4], [5], [6], [7], [8], [9], [10], [11], [12]. Generally, the construction of intriguing structural topologies depends upon many factors, mainly including the medium, the template, pH value, temperature, the inbeing of the metal ions, the nature of organic ligands, and other factors [13], [14]. Traditional synthetic methods of coordination polymers are hydrothermal and solvothermal methods. In addition, the urothermal synthesis has been successfully introduced to the preparation of coordination polymers [15], [16], [17], [18], [19]. In this synthetic method, urea and its derivatives act as the solvents, potential templates, or end group ligands in the formation of coordination polymers [20]. To continue the study about the influence of urea and its derivatives on synthesizing Zn(II) CPs based on bridging carboxylate ligands, we select DMI as solvent and 5-tert-butylisophthalate as ligand.

The asymmetric unit possesses one crystallographically unique Zn(II) ions, one 5-tert-butylisophthalate and one 1,3-dimethyl-2-imidazolidinone ligand. Each Zn1(II) ion is five-coordinated by four oxygen atoms from four different tbip2− ligands and one oxygen atom from one DMI molecule to form a irregular polyhedra geometry. The bond angles around Zn1 vary from 72.47(8) to 159.13(13)°, and the Zn1–O bond distances range from 2.022(3) to 2.052(3) Å. Each tbip2− connects four Zn(II) lions and neighbouring Zn(II) ions are bridged by tbip2− to form a 2D layer structure.

Acknowledgements

This work was supported by key scientific research projects of higher education of Henan Province (16A150016) and Henan Province Natural Science Foundation (182300410166).

References

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

Sheldrick, G. M.: SHELXT − Integrated space-group and crystal-structure determination. Acta Crystallogr. A71 (2015) 3–8.10.1107/S2053273314026370Suche in Google Scholar PubMed PubMed Central

Sheldrick, G. M.: Crystal structure refinement with SHELXL. Acta Crystallogr. C71 (2015) 3–8.10.1107/S2053229614024218Suche in Google Scholar PubMed PubMed Central

Chang, X.-H.; Ma, L.-F.; Hui, G.; Wang, L.-Y.: Four low-dimensional cobalt(II) coordination polymers based on a new isophthalic acid derivative: syntheses, crystal structures, and properties. Cryst. Growth Des. 12 (2012) 3638–3646.10.1021/cg300461vSuche in Google Scholar

Chang, X.-H.; Qin, J.-H.; Ma, L.-F.; Wang, J.-G.; Wang, L.-Y.: Two- and three-dimensional divalent metal coordination polymers constructed from a new tricarboxylate linker and dipyridyl ligands. Cryst. Growth Des. 12 (2012) 4649–4657.10.1021/cg3008602Suche in Google Scholar

Chang, X.-H.; Li, G.-F.: Crystal structure of 1H-imidazo(4,5-f)-1,10-phenanthroline-terphenyl- 2,5,2′,5′-tetracarboxylic acid monohydrate (2:1:1), (C13H8N4)2.(C22H14O8). (H2O), C48H32N8O9. Z. Kristallogr. NCS 228 (2013) 43–44.10.1524/ncrs.2013.0026Suche in Google Scholar

Chang, X.-H.; Li, G.-F.: Crystal structure of dipyrido(3,2-a:2′,3′-c)phenazine-terphenyl-2,5,2′,5′- tetracarboxylic acid (2:1), (C18H10N4)2.(C22H14O8), C58H34N8O8. Z. Kristallogr. NCS 228 (2013) 45–46.10.1524/ncrs.2013.0027Suche in Google Scholar

Yang, Q.; Chen, X.; Cui, J.; Hu, J.; Zhang, M.; Qin, L.; Wang, G.; Lu, Q.; Zheng, H.: Metal–organic frameworks based on flexible v-shaped polycarboxylate acids: hydrogen bondings, non-interpenetrated and polycatenated. Cryst. Growth Des. 12 (2012) 4072–4082.10.1021/cg300541nSuche in Google Scholar

Zhao, T.; Jing, X.; Wang, J.; Wang, D.; Li, G.; Huo, Q.; Liu, Y.: Assembly of two 3D porous metal–organic frameworks based on 1,2,3-triazole-4,5-dicarboxylate exhibiting novel coordination modes. Cryst. Growth Des. 12 (2012) 5456–5461.10.1021/cg301041nSuche in Google Scholar

Cui, L.; Luan, X. J.; Zhang, C. P.; Kang, Y. F.; Zhang, W. T.; Wang, Y. Y.; Shi, Q. Z.: Four 3D “brick-wall”-like metal-organic frameworks with a flexible ligand of (S,S,R,R)-1,2,3,4-cyclopentanetetracarboxylic acid: crystal structures, luminescent and magnetic properties. Dalton Trans. 42 (2013) 1637–1644.10.1039/C2DT32022CSuche in Google Scholar

Liu, B.; Li, D. S.; Hou, L.; Yang, G. P.; Wang, Y. Y.; Shi, Q. Z.: An unprecedented acylamide-functionalized 2D –¿ 3D microporous metal-organic polycatenation framework exhibiting highly selective CO2 capture. Dalton Trans. 42 (2013) 9822–9825.10.1039/c3dt50997dSuche in Google Scholar PubMed

Wilseck, Z. M.; Gandolfo, C. M.; LaDuca, R. L.: Topological diversity in copper aromatic meta-dicarboxylate coordination polymers with bis(pyridylformyl)piperazine coligands. Inorg. Chim. Acta 363 (2010) 3865–3873.10.1016/j.ica.2010.07.045Suche in Google Scholar

Li, D.-S.; Wu, Y.-P.; Zhang, P.; Du, M.; Zhao, J.; Li, C.-P.; Wang, Y.-Y.: An unprecedented eight-connected self-penetrating coordination framework based on cage-shaped [Pb6(—4-O)2(O2C)8] clusters. Cryst. Growth Des. 10 (2010) 2037–2040.10.1021/cg100090hSuche in Google Scholar

Ma, L.-F.; Li, C.-P.; Wang, L.-Y.; Du, M.: Zn(II) and Cd(II) coordination polymers assembled from a versatile tecton 5-nitro-1,2,3-benzenetricarboxylic acid and N,N′′-donor ancillary coligands. Cryst. Growth Des. 10 (2010) 2641–2649.10.1021/cg100139pSuche in Google Scholar

Han, M.-L.; Chang, X.-H.; Feng, X.; Ma, L.-F.; Wang, L.-Y.: Temperature and pH driven self-assembly of Zn(II) coordination polymers: crystal structures, supramolecular isomerism, and photoluminescence. CrystEngComm 16 (2014) 1687–1695.10.1039/c3ce41968aSuche in Google Scholar

Chang, X.-H.; Qin, J.-H.; Ma, L.-F.; Wang, L.-Y.: CuII coordination polymers based on 5-methoxyisophthalate and flexible N-donor ligands: structures and magnetic properties. J. Solid State Chem. 212 (2014) 121–127.10.1016/j.jssc.2013.12.030Suche in Google Scholar

Wu, S.-T.; Cai, Z.-W.; Ye, Q.-Y.; Weng, C.-H.; Huang, X.-H.; Hu, X.-L.; Huang, C.-C.; Zhuang, N.-F.: Enantioselective synthesis of a chiral coordination polymer with circularly polarized visible laser. Angew. Chem. 126 (2014) 13074–13078.10.1002/ange.201407026Suche in Google Scholar

Wen, Y.; Sheng, T.; Sun, Z.; Xue, Z.; Wang, Y.; Wang, Y.; Hu, S.; Ma, X.; Wu, X.: A combination of the ”pillaring” strategy and chiral induction: an approach to prepare homochiral three-dimensional coordination polymers from achiral precursors. Chem. Commun. 50 (2014) 8320–8323.10.1039/c4cc03478cSuche in Google Scholar PubMed

Zhang, X.; Xu, N.; Zhang, S.-Y.; Zhao, X.-Q.; Cheng, P.: From 1D zigzag chains to 3D chiral frameworks: synthesis and properties of praseodymium(III) and neodymium(III) coordination polymers. RSC Adv. 4 (2014) 40643–40650.10.1039/C4RA06629DSuche in Google Scholar

Zhang, J.; Bu, J. T.; Chen, S.; Wu, T.; Zheng, S.; Chen, Y.; Nieto, R. A.; Feng, P.; Bu, X.: Urothermal synthesis of crystalline porous materials. Angew. Chem. Int. Ed. 49 (2010) 8876–8879.10.1002/anie.201003900Suche in Google Scholar PubMed PubMed Central

Received: 2018-04-28
Accepted: 2018-07-19
Published Online: 2018-07-31
Published in Print: 2018-11-27

©2018 Chang Xin-Hong, published by De Gruyter, Berlin/Boston

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

Artikel in diesem Heft

  1. Cover and Frontmatter
  2. Crystal structure of di-μ2-aqua-tetraaqua-bis(4-(1H-1,2,4-triazol-1-yl)benzoato-κN)disodium(I) C18H24N6Na2O10
  3. Crystal structure of diaqua-bis(2-bromo-4-chloro-6-formylphenolato-κ2O,O′)cobalt(II), C16H16Cl2CrN3O7
  4. Crystal structure of catena-poly[(μ2-1-(4-(1H-pyrazol-1-yl)phenyl)ethan-1-one-κ2N:O)-bis(1,1,1-trifluoro-4-oxo-4-(thiophen-2-yl)but-2-en-2-olato-κ2O,O′)copper(II)], C27H18CuF6N2O5S2
  5. Crystal structure of ethyl 2-amino-4-(3,5-difluorophenyl)-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carboxylate, C18H15F2NO5
  6. Crystal structure of 5,5′-dimethoxy-2,2′-[1,1′-(ethylenedioxydinitrilo)diethylidyne]diphenol, C20H24N2O6
  7. Crystal structure of (E)-1-(4-(((E)-3,5-dichloro-2-hydroxybenzylidene)amino)phenyl)ethan-1-one O-methyl oxime, C16H14Cl2N2O2
  8. Crystal structure of 2,3,9,10,16,17,23,24-octakis(2,6-dimethylphenoxy)phthalocyanine - trichloromethane (1/2), C98H84Cl6N8O8
  9. Crystal structure of methyl 2-((1-(2-(methoxycarbonyl)benzyl)-1H-1,2,3-triazol-4-yl)methoxy)-1-naphthoate, C24H21N3O5
  10. Crystal structure of catena-poly[(μ2-3,3′-thiodipropionato-κ2O:O′)-(bipyridine-κ2N,N′)copper(II)] C16H16CuN2O4S
  11. Crystal structure of [4-chloro-2-(((2-((3-ethoxy-2-oxidobenzylidene)amino)phenyl)imino)(phenyl)methyl)phenolato-κ4N,N′,O,O′}nickel(II) - ethyl acetate (1/1), C32H29ClN2NiO5
  12. Crystal structure of (4-(4-chlorophenyl)-5-ethyl-1,3-dioxane-5-carboxylato-κ2O,O′)-(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ4N,N′,N′′,N′′′)nickel(II) perchlorate monohydrate, C29H52Cl2N4NiO9
  13. Crystal structure of ethyl 2-amino-4-(3,4-dimethylphenyl)-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carboxylate, C20H21NO5
  14. Structure and photochromism of 1,2-bis[2-methyl-5-(3-quinolyl)-3-thienyl]-3,3,4,4,5,5-hexafluorocyclopent-1-ene, C33H20F6N2S2
  15. Crystal structure of catena-poly[diaqua-bis(μ2-3,5-di(1H-1,2,4-triazol-1-yl)benzoate-κ2N:N′)cobalt(II))] 2.5 hydrate, C22H23CoN12O8.50
  16. The crystal structure of dichlorido(1,3-dimesityl-1H-3λ4-imidazol-2-yl)(morpholine-κN)palladium(IV), C25H33Cl2N3OPd
  17. Crystal structure of catena-poly[bis(4,4′-dipyridylaminium-kN)-(μ2-germanowolframato-κ2O:O′)-(2,2′-bipyridine-κ2N,N′)copper(II)] with a Keggin-type heteropolyoxoanion, [Cu(C10H8N2)(C10H10N3)2][GeW12O40] ⋅ H2O
  18. Crystal structure of diaqua-(N-(1-(pyrazin-2-yl)ethylidene)pyridin-1-ium-4-carbohydrazonate-κ3N,N′,O)-tris[nitrato-κ2O,O′)lanthanum(III), C12H15N8O12La
  19. The crystal structure of 2-hydroxy-4-((2-hydroxy-4-methoxy-3,6-dimethylbenzoyl)oxy)-3,6-dimethylbenzoic acid–methanol (1/1), C20H24O8
  20. Crystal structure of guanidinium tetrapropylammonium bis(hydrogencarbonate) dihydrate, C15H40N4O8
  21. Crystal structure of (Z)-2-bromo-3-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-phenylprop-2-en-1-one, C23H27BrO2
  22. Crystal structure of 2-(4-(4H-1,2,4-triazol-4-yl)phenyl)acetic acid, C10H9N3O4
  23. Crystal structure of 4,4′-(1,4-phenylene)bis(1H-imidazol-3-ium)bis(2-carboxybenzoate), C30H26N4O8
  24. Crystal structure of 4,4′-(4,10-diphenyl-4,10-dihydropyreno[4,5-d:9,10-d′]diimidazole-5,11-diyl)bis(N,N-diphenylaniline), C66H44N6
  25. Crystal structure of catena-poly[diaqua-bis(μ2-5-(3-(1H-imidazol-5-yl)phenyl)tetrazol-2-ido-κ2N:N′)cobalt(II)], C20H18CoN12O2
  26. Crystal structure of 1,3-dimethyl-2-(p-tolyl)-1H-perimidin-3-ium iodide 1.5 hydrate, C20H22IN2O1.5
  27. Crystal structure of 2-(4-methoxyphenyl)chromane, C16H16O2
  28. Crystal structure of poly[(μ2-2-carboxy-5-nitroisophthalato-κ2O:O′)-(μ2-4-((1H-imidazol-1-yl)methyl)pyridine-κ2N:N′)zinc(II)], C18H12N4O8Zn
  29. Crystal structure of bis(1-((2-ethyl-4-methyl-1H-imidazol-1-yl)methyl)-1H-benzo[d][1,2,3]triazole-κ2N:N′)tetraiodidodicadmium(II), [Cd2(C13H15N5)2I4]
  30. Crystal structure of tetramethylammonium bis(acetato-κ1O)-tetrakis(μ3-3-((hydroxyimino)methyl)-5-methoxy-2-oxidobenzoate-κ5O,O′:O′,N:O′′)tetrazinc(II) — N,N′-dimethylformamide — water (1/2/2), C62H96Zn4N10O28
  31. Crystal structure of poly[(μ4-5-tert-butylisophthalato-κ4O:O′:O′′:O′′′)-(1,3-dimethyl-2-imidazolidinone-κO)zinc(II)] C17H22N2O5Zn
  32. Crystal structure of [tris(2-benzimidazolylmethyl)amine-κ4N,N′,N′′,N′′′]-[(pyridine-2,6-dicarboxylato-κ2O,N)]cadmium(II)–methanol (1:3) C34H36CdN8O7
  33. The crystal structure of bis(1H-benzo[d]imidazol-2-amine-κN)-diiodidocadmium(II), C14H14CdI2N6
  34. Crystal structure of tetrakis(1H-benzimidazol-2-amine)-κN)-bis(μ2-sulfonato-κ2O:O′)dizinc(II) - methanol (1/1), C30H36N12O10S2Zn2
  35. Crystal structure of 3β-methoxy-20α-dimethylamino-pregn-5-ene, C24H41NO
  36. Crystal structure of dimethyl 4,4′-oxydibenzoate, C16H14O5
  37. Crystal structure of catena-poly[diiodido-(μ2-1,5-dimethyl-2-phenyl-4-((pyridin-3-ylmethylene)amino)-1,2-dihydro-3H-pyrazol-3-one-κ2N:O)zinc(II)], C17H16I2N4OZn
  38. Crystal structure of 4-((E)-((E)-5-(2-fluorobenzylidene)-1-((4-fluorophenyl)sulfonyl)-4-oxopiperidin-3-ylidene)methyl)benzonitrile, C26H18F2N2O3S
  39. Crystal structure of bis(acetato-κ1O)-bis(1-(pyridin-2-yl)ethan-1-one oxime-κ2N,N′)zinc(II), C18H22N4O6Zn
  40. The crystal structure of 9-butoxy-2-(hydroxymethyl)-2H-imidazo[1,5-a]quinolin-10-ium bromide, C17H21O2N2Br
  41. Crystal stucture of 2-(tert-butyl)-6-(hydroxymethyl)-4-methylphenol, C12H18O2
  42. Crystal structure of catena-poly[(2-(5-chloroquinolin-8-yloxy)-1-(pyrrolidin-1-yl)ethan-1-one-κ3N,O,O′)-(dinitrato-κ2O,O′)mercury(II)], C15H15N4O8ClHg
  43. Crystal structure of dimethyl (3aS,6R,6aS,7S)-1H,3H,6H,7H-3a,6:7,9a-diepoxybenzo[de]isochromene-3a1,6a-dicarboxylate, C16H16O7
  44. The crystal structure of 2-(dimethoxymethyl)-4-(4-methylphenyl)-1H-imidazole—petroleum ether-chloroform (3/1), C27H33Cl3N4O4
  45. Crystal structure of 8-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbaldehyde, C9H5F3N2O
  46. The crystal structure of N,N-diethyl-4,6-bis(naphthalen-2-yloxy)-1,3,5-triazin-2-amine, C27H24N4O2
  47. Crystal structure of 5-bromo-7-chloro-3,3a-dihydrocyclopenta[b]chromen-1(2H)-one, C12H8BrClO2
  48. Crystal structure of 2-(bis(4-fluorophenyl)methylene)hydrazine-1-carbothioamide, C14H11F2N3S
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