Startseite Crystal structure of catena-poly[diaquabis(μ2-3-carboxybenzene-1,2-dicarboxylato-1:2κ2O:O′)-(μ2-1,4-bis(2-ethylbenzimidazol-1-ylmethyl)-benzene-1:1′κ2N:N′)dizinc(II)], [Zn2(C26H26N4)(C9H4O6)2(H2O)2]
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Crystal structure of catena-poly[diaquabis(μ2-3-carboxybenzene-1,2-dicarboxylato-1:2κ2O:O′)-(μ2-1,4-bis(2-ethylbenzimidazol-1-ylmethyl)-benzene-1:1′κ2N:N′)dizinc(II)], [Zn2(C26H26N4)(C9H4O6)2(H2O)2]

  • Chunying Xu EMAIL logo , Jili Li , Song Lei , Shenshen Li und Tong Su
Veröffentlicht/Copyright: 8. Januar 2016

Abstract

The structure of C22H19N2O7Zn, has a triclinic(P-1) symmetry. a = 8.1731(16) Å, b = 8.7150(17) Å, c = 15.396(3) Å, α = 75.40(3)°, β = 79.26(3)°, γ = 71.82(3)°, V = 1001.3(3) Å3, Z = 2, Rgt(F) = 0.0320, wRref(F2) = 0.0768, T = 293(2) K.

CCDC no.:: 1434863

The crystal structure is shown in the figure, Tables 13 contain details of the measurement method and a list of the atoms including atomic coordinates and displacement parameters.

Table 1

Data collection and handling.

Crystal:Colourless, prism, size 0.18×0.22×0.25 mm
Wavelength:Mo Kα radiation (0.71073 Å)
μ:12.77 cm−1
Diffractometer, scan mode:Rigaku Saturn, ω
2θmax:50°
N(hkl)measured, N(hkl)unique:10082, 3522
Criterion for Iobs, N(hkl)gt:Iobs > 2 σ(Iobs), 3321
N(param)refined:292
Programs:SHELXS-97 [14]
Table 2

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

AtomSitexyzUiso
H(5)2i0.39130.29940.33680.053
H(7)2i−0.353−0.18310.45850.047
H(16)2i0.3339−0.36590.21360.04
H(17)2i0.4128−0.17590.09110.047
H(18)2i0.42820.07240.11130.041
H(1A)2i0.04020.31740.34910.061
H(1B)2i−0.08270.48140.37520.061
H(1C)2i−0.04790.46290.27430.061
H(2A)2i−0.23290.28130.41370.038
H(2B)2i−0.32050.42620.33850.038
H(5A)2i−0.0798−0.26150.28220.044
H(6)2i−0.0883−0.30420.14070.051
H(7A)2i−0.1617−0.08610.0210.049
H(8)2i−0.22670.18510.03790.041
H(10A)2i−0.29090.50870.18480.033
H(10B)2i−0.37240.44350.1220.033
H(12)2i0.08310.32060.13280.035
H(13)2i−0.29050.6128−0.01820.034
Table 3

Atomic displacement parameters (Å2).

AtomSitexyzU11U22U33U12U13U23
Zn(1)2i−0.08915(3)−0.09248(3)0.43969(2)0.0275(2)0.0188(2)0.0248(2)−0.0038(1)−0.0022(1)−0.0048(1)
O(1)2i0.1105(2)−0.2957(2)0.4408(1)0.0262(9)0.0201(8)0.0344(9)−0.0036(7)0.0016(7)−0.0039(7)
O(2)2i0.3033(2)−0.5046(2)0.3884(1)0.043(1)0.0175(9)0.047(1)−0.0053(8)0.0016(9)−0.0094(8)
O(3)2i0.3979(2)−0.1142(2)0.4685(1)0.0261(9)0.0325(9)0.0330(9)−0.0070(8)−0.0071(8)−0.0040(8)
O(4)2i0.1304(2)0.0342(2)0.4403(1)0.0230(8)0.0257(9)0.0275(9)−0.0060(7)0.0015(7)−0.0090(7)
O(5)2i0.3973(3)0.2042(2)0.3359(1)0.052(1)0.0235(9)0.035(1)−0.0176(9)−0.0008(8)−0.0069(8)
O(6)2i0.3811(3)0.3086(2)0.1886(1)0.051(1)0.031(1)0.040(1)−0.0193(9)−0.0070(9)0.0054(8)
O(7)2i−0.2521(2)−0.2405(2)0.4577(1)0.0244(9)0.0269(9)0.042(1)−0.0073(7)−0.0018(8)−0.0074(8)
N(1)2i−0.1504(2)0.0525(2)0.3196(1)0.029(1)0.020(1)0.024(1)−0.0083(8)−0.0030(8)−0.0043(8)
N(2)2i−0.2176(3)0.2623(2)0.2032(1)0.030(1)0.020(1)0.024(1)−0.0082(8)−0.0015(8)−0.0031(8)
C(21)2i0.2857(3)−0.0534(3)0.4176(2)0.023(1)0.017(1)0.028(1)−0.0110(9)0.001(1)−0.0031(9)
C(20)2i0.3197(3)−0.0839(3)0.3219(2)0.016(1)0.021(1)0.028(1)−0.0022(9)−0.0003(9)−0.0058(9)
C(15)2i0.3034(3)−0.2321(3)0.3084(2)0.021(1)0.021(1)0.032(1)−0.0036(9)−0.000(1)−0.008(1)
C(14)2i0.2356(3)−0.3534(3)0.3847(2)0.024(1)0.019(1)0.030(1)−0.006(1)−0.004(1)−0.008(1)
C(16)2i0.3409(3)−0.2662(3)0.2221(2)0.038(1)0.030(1)0.035(1)−0.011(1)0.002(1)−0.014(1)
C(17)2i0.3885(4)−0.1526(3)0.1487(2)0.049(2)0.043(2)0.026(1)−0.014(1)0.004(1)−0.014(1)
C(18)2i0.3996(3)−0.0047(3)0.1611(2)0.039(1)0.032(1)0.029(1)−0.013(1)0.004(1)−0.003(1)
C(19)2i0.3686(3)0.0307(3)0.2473(2)0.022(1)0.024(1)0.030(1)−0.006(1)0.001(1)−0.005(1)
C(22)2i0.3825(3)0.1955(3)0.2535(2)0.019(1)0.025(1)0.035(1)−0.007(1)0.003(1)−0.004(1)
C(1)2i−0.0626(4)0.4059(3)0.3360(2)0.056(2)0.029(1)0.041(2)−0.018(1)−0.004(1)−0.006(1)
C(2)2i−0.2169(3)0.3360(3)0.3509(2)0.043(2)0.021(1)0.028(1)−0.007(1)−0.004(1)−0.006(1)
C(3)2i−0.1951(3)0.2163(3)0.2924(2)0.026(1)0.022(1)0.024(1)−0.009(1)0.0000(9)−0.0035(9)
C(4)2i−0.1462(3)−0.0110(3)0.2442(2)0.027(1)0.025(1)0.027(1)−0.010(1)−0.003(1)−0.006(1)
C(5)2i−0.1082(4)−0.1729(3)0.2340(2)0.048(2)0.023(1)0.040(2)−0.011(1)−0.008(1)−0.006(1)
C(6)2i−0.1143(4)−0.1970(3)0.1494(2)0.059(2)0.032(2)0.045(2)−0.017(1)−0.003(1)−0.018(1)
C(7)2i−0.1583(4)−0.0650(4)0.0768(2)0.056(2)0.047(2)0.031(1)−0.023(1)−0.002(1)−0.018(1)
C(8)2i−0.1968(4)0.0966(3)0.0860(2)0.045(2)0.035(1)0.026(1)−0.018(1)−0.002(1)−0.007(1)
C(9)2i−0.1885(3)0.1196(3)0.1708(2)0.029(1)0.023(1)0.026(1)−0.011(1)0.000(1)−0.005(1)
C(10)2i−0.2668(3)0.4284(3)0.1472(2)0.033(1)0.019(1)0.027(1)−0.006(1)−0.003(1)−0.000(1)
C(11)2i−0.1268(3)0.4605(3)0.0705(2)0.031(1)0.018(1)0.026(1)−0.009(1)−0.003(1)−0.0043(9)
C(12)2i0.0488(3)0.3932(3)0.0796(2)0.037(1)0.023(1)0.025(1)−0.007(1)−0.008(1)0.002(1)
C(13)2i−0.1737(3)0.5672(3)−0.0104(2)0.028(1)0.026(1)0.031(1)−0.006(1)−0.006(1)−0.002(1)

Sources of material

The title compound was prepared under the hydrothermal conditions. A mixture of 1,4-bis(2-methylbenzimidazol-1-ylmethyl)benzene (73.2 mg, 0.2 mmol), Zn(Ac)2·2H2O (21.9 mg, 0.1 mmol), 1,2,3-benzenetricarboxylic acid (42.0 mg, 0.2 mmol), and H2O (10 mL) were placed in a Teflon-lined stainless steel vessel, heated to 160 °C for 4 day, and then cooled to room temperature for 24 h. Colorless block crystals of the title complex were obtained.

The data were collected on a Rigaku Saturn 724 CCD diffractometer (Tables 13). Absorption corrections were applied by using multi-scan program. The structures were solved by direct methods and refined with a full-matrix least-squares technique based on F2 with the SHELXL-97 [14] crystallographic software package. The hydrogen atoms were placed at calculated positions and refined as riding atoms with isotropic displacement parameters.

Experimental details

All hydrogen atoms were added using a riding model.

Discussion

The rational design and construction of novel metal-organic frameworks (MOFs) continues to be a productive research area owing to their fascinating structural diversities and potential application as new materials [1–4]. Hitherto, much effort has been done on the rational design and controlled synthesis of desired and attractive coordination polymers [5, 6]. And it indicates that the selection of multifunctional organic ligands containing appropriate coordination sites and proper spacers would be critical step to get complexes with versatile structures and desired properties [7–9]. On the other hand, aromatic multicarboxylate ligands, especially, benzenedicarboxylate and benzenetricarboxylate are excellent building blocks [10–12], not only because of their various coordination modes to metal ions, resulting from completely or partially deprotonated sites allowing for the large diversity of topologies, but also because of the strong coordinating ability of carboxylates, which can lead to good thermal stabilities of the materials and increase the possibility of their functionalization. In this paper, we selected 1,4-bis(2-methylbenzimidazol-1-ylmethyl)benzene (bmb) as N-donor ligands and benzene-1,2,3-tricarboxylic acid as O-donor ligand.

Single crystal X-ray analysis reveals that the title complex crystallizes in the triclinic P-1 space group, which consists of half 1,4-bis(2-methylbenzimidazol-1-ylmethyl)benzene (bmb), one 3-carboxybenzene-1,2-dicarboxylate ligand, one crystallographic water molecule, and one Zn(II) ion in the asymmetric unit. As shown in the Figure 1, the Zn(II) ion is five-coordinated in a trigonal bipyramid geometry, ligated by four oxygen atoms (O1, O4, O4A and O7) from two symmetry-related acetic group of 3-carboxybenzene-1,2-dicarboxylate, one crystallographic water molecule and one nitrogen atoms (N1) from bmb. The bond lengths are Zn(1)—O(1) = 1.9979(17) Å, Zn(1)—O(4) = 1.9804(16) Å, Zn(1)—O(7) = 2.0064(17) Å, and Zn(1)—N(1) = 2.009(2) Å, respectively, and are in the normal range [13]. In the title complex, bmb ligand adopt asymmetric trans position with the Ndonor⋯N—Csp3⋯C torsion of 117.549°.

The two methylbenzimidazol arms of bmb bend in opposite directions to bridge two adjacent Zn2+ ions to form a chain (Figure 2).

Figure 1: Coordination environment of Zn(II) ion in the title complex.
Figure 1:

Coordination environment of Zn(II) ion in the title complex.

Figure 2: The 1D chain of the title complex.
Figure 2:

The 1D chain of the title complex.


Corresponding author: Chunying Xu, College of Chemistry and Chemical Engineering, Luoyang Normal University, Luoyang, Henan 471022, P. R. China, e-mail:

Acknowledgements:

This work was financially supported by the Science and technology research key project of the Education Department of Henan Province (2014A150025) and the Provincial cultivation fund of Luoyang normal university (2013-PYJJ-005).

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Received: 2015-4-15
Accepted: 2015-11-3
Published Online: 2016-1-8
Published in Print: 2016-3-1

©2016 Chunying Xu et al., published by De Gruyter.

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

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  44. Crystal structure of 2-(4-acetyl-2,6-dimethyl-phenyl)-5,6-dichloro-isoindole-1,3-dione, C18H13Cl2NO3
  45. Crystal structure of 4,4′-bipyridin-1-ium 3,3′,5′-tricarboxy-[1,1′-biphenyl]-2-carboxylate, (C26H18N2O8)
  46. Crystal structure of catena-poly[diaqua-μ2-4,4′-biphenyl-4,4′-diyldipyridine-κ2N:N′-bis(5-carboxy-2,6-dimethylpyridine-3-carboxylato-κO)nickel(II)] dihydrate, C40H40N4O12Ni
  47. Crystal structure of poly-[μ2-4,4′-bipyridine-κ2N:N′−μ3-thiophene-2,3-di-carboxylato-κ4O,O′, O′′:O′′′ -cadmium(II)]
  48. Crystal structure of hexaaquamanganese(II) bis(3-carboxythiophene-2-carboxylate) C12H18MnO14S2
  49. Crystal structure of 4-(3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl)benzoic acid, C14H10N4O2
  50. Crystal structure of (E)-2-(benzo[d]thiazol-2-yl)-3-(pyridin-3-yl)acrylonitrile)
  51. Crystal structure of catena-poly[2,2′-bipyridinyl-6,6′-dicarboxylato-κ4N,N′,O,O′)-(μ2-2,2′-bipyridinyl-6′-carboxyl-6-carboxylato-κ5N,N′,O,O′:O′′)samarium(III)] monohydrate, C24H13N4O8Sm · H2O
  52. Crystal structure of catena-poly[bis(μ2-4-(3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl)benzoato)-κ2N:O)copper(II)] dihydrate, C28H22N8O6Cu
  53. Crystal structure of catena-poly[tetraaqua-(μ2-4,4′-bipyridine-k2N:N′)-zinc(II)] fumarate tetrahydrate, C14H26N2O12Zn
  54. Crystal structure of triaqua-(1,10-phenanthroline)-(dihydrogen-3,3′,3′′-(2,4,6-trioxo-1,3,5-triazinane-1,3,5-triyl)tripropanoato) cobalt(II)dihydrogen-3,3′,3′′-(2,4,6-trioxo-1,3,5-triazinane-1,3,5-triyl)tripropanoate, C72H82Co2N16O42
  55. Crystal structure of poly[dibromido-(μ2–4,4′-bis-(pyrid-4-yl)biphenyl-κ2N:N′)lead(II)], C22H16N2PbBr2
  56. Crystal structure of catena-poly[diaqua-bis(μ2-5-carboxy-2-(pyridin-4-yl)benzoato-κ2O:N)-cobalt(II)]dihydrate, C26H24N2O12Co
  57. Crystal structure of 5-(4-pyridyl)pyrimidine–4,4′-bipyridine–1,3,5-benzenetriol–water (1:1:1:1), C25H23N5O4
  58. Crystal structure of 5-hydroxy-4-((4-hydroxyphenyl)imino)naphthalen-1(4H)-one monohydrate, C16H11NO3 · 0.5H2O
  59. Crystal structure of 2-amino-N-(4-methoxyphenyl)benzamide, C14H14N2O2
  60. Crystal structure of (2,5-dihydroxyphenyl)-(4-hydroxy-3,5-dimethoxyphenyl)methanone, C15H14O6
  61. Crystal structure of dichlorido[bis(2-hydroxyethyl)5′-([2,2′:6′,2′′-terpyridin]-4′-yl)-[1,1′:3′,1′′-terphenyl]-4,4′′-dicarboxylato]zinc(II), C39H31Cl2N3O6Zn
  62. Crystal structure of bis[4-(3-carboxy-6-fluoro-1-(4-fluorophenyl)-4-oxo-1,4-dihydroquinolin-7-yl)piperazin-1-ium] benzene-1,4-dicarboxylate (C20H18F2N3O3)2(C8H4O4), C48H40F4N6O10
  63. Crystal structure of (2,5-dihydroxyphenyl)-(4-methoxyphenyl)methanone, C14H12O4
  64. Crystal structure of photochromic 1-(2-methyl-5-phenyl-3-thienyl-2-[2-methyl-5-(4-ethoxylphenyl)-3-thienyl] 3,3,4,4,5,5-hexafluoro-cyclopent-1-ene, C29H22F6OS2
  65. Crystal structure of poly[diaquabis(μ2-biphenyl-2,4′-dicarboxylato-κ2O:O′)tris(μ2-1,1′-biphenyl-4,4′-diylbis(1H-imidazole)-κ2N:N′)dicobalt(II)] monohydrat, C82H64N12O11Co2
  66. Crystal structure of 2-amino-4-(3,4-difluorophenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile, C16H12N2O2F2
  67. Crystal structure of poly[(di-μ2-aqua-κ2O:O)bis(μ5-oxalato-1:2κ2O1; 1κ1O2; 3:4:5κ3O3; 3κ1O4)(μ4-oxalato-1:2κ2O1; 2:3κ2O2; 3:4κ2O3; 4:1κ2O4)dizinc(II)disodium(I)]
  68. Crystal structure of tetraethylammonium hexachloridotantalate(V), C8H20Cl6NTa
  69. Crystal structure of (E)-2,4-dibromo-6-(((2-nitrophenyl)imino)methyl)phenol, C13H8Br2N2O3
  70. The crystal structure of 6-chloro-2,4-diphenylquinoline
  71. Crystal structure of (E)-2-(((1,10-phenanthrolin-5-yl)imino)methyl)-5-methylphenol monohydrate, C20H15N3O·H2O
  72. Crystal structure of tris(3-(2-pyridyl)pyrazole)zinc(II)tetrachlorido zincate(II), C24H21Cl4N9Zn2
  73. Crystal structure of 4-chloro-N,N-diethyl-6-(piperidin-1-yl)-1,3,5-triazin-2-amine, C12H20ClN5
  74. The crystal structure of 4-allyl-5-benzyl-2,4-dihydro-3H-1,2,4-triazol-3-one, C12H13N3O
  75. Crystal structure of diethyl 2-(((2-(pyridin-3-ylthio)phenyl)amino)methylene)malonate, C19H20N2O4S
  76. Crystal structure of fac-tricarbonyl(2-(isopropylimino)methyl-5-methylphenolatido-κ2N,O)(pyridine-κN)rhenium(I), C19H19N2O4Re
  77. Crystal structure of 1,3,6,8-tetrakis(p-tolylthio)pyrene, C44H34S4
  78. Crystal structure of catena-poly-(diaqua-(μ2-1,2-bis(4-pyridyl)ethene-κ2N:N′)-(4-methylphthalato-κ2O,O′)-cobalt(II)trihydrate, C21H26CoN2O9
  79. Crystal structure of tetraethylammonium fac-tricarbonyl(hexafluoroacetylacetonato-κ2O,O′)-(nitrato-κO)rhenium(I), C16H21O8N2F6Re
  80. Crystal structure of 3-(thiophen-2-yl)-5-(p-tolyl)-4,5-dihydro-1H-pyrazole-1-carboxamide
  81. Crystal structure of bis(1-ethyl-3-methylimidazolium) tetrabromidocadmate(II), [C6H11N2]2[CdBr4]
  82. Crystal structure of N′-(adamantan-2-ylidene)-isonicotinohydrazide, C16H19N3O
  83. Crystal structure of trans-tetraaquabis(4-(pyridin-4-ylsulfonyl)pyridine-κN)cobalt(II) diperchlorate dihydrate, C20H28Cl2CoN4O18S2
  84. Crystal structure of (Z)-4-(furan-2-yl(p-tolylamino)methylene)-3-methyl-1-p-tolyl-1H-pyrazol-5(4H)-one, C23H21N3O2
  85. Crystal structure of 2-[(4-fluorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile, C16H16FN3OS
  86. Crystal structure of poly[octaaqua-tris(benzene-1,2,4,5-tetracarboxylato)tetralanthanum(III)] hexahydrate, C30H34La4O38
  87. Crystal structure of trans-tetraaqua-bis(4,4′-sulfonyldipyridine-κN)zinc(II) diperchlorate dihydrate, C20H28Cl2ZnN4O18S2
  88. Crystal structure of 4-nitro-thiophene-2-carboxylic acid, a structure with a Z′ = 4, C5H3NO4S
  89. Crystal structure of dirubidium trimercury(II) tetraselenide, Rb2Hg3Se4
  90. Crystal structure of 5-(adamantan-1-yl)-3-[(4-chloroanilino)methyl]-2,3-dihydro-1,3,4-oxadiazole-2-thione, C19H22ClN3OS
  91. Crystal structure of hexaaquamagnesium(II) 5,5′-bitetrazole-1,1′-diolate, C2H12N8O8Mg
  92. The crystal structure of catena-poly[(μ2-1,1′-benzene-1,4-diylbis(1H-benzimidazole-κ2N:N′)silver(I)] nitrate, C20H14N5AgO3
  93. The crystal structure of 1-(2-(4-chlorophenoxy)-4-chlorophenyl)ethanone, C14H10Cl2O2
  94. The crystal structure of 3,5-dinitro-1,3,5-oxadiazinane, C3H6N4O5
  95. Crystal structure of methyl 5-methoxy 1H-indole-2-carboxylate, C11H11NO3
  96. Crystal structure of (Z)-1-(((3-acetyl-2-hydroxyphenyl)amino)methylene)naphthalen-2(1H)-one, C19H15NO3
  97. Crystal structure of (Z)-5-(4-chlorobenzylidene)-2-thioxothiazolidin-4-one —dimethylsulfoxide (1:1), C12H12ClNO2S3
  98. Crystal structure of 5,5′-((4-(trifluoromethyl)phenyl)methylene)bis(1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione) – diethylamine – dichloromethane (1/1/1) C25H32Cl2F3N5O6
  99. Crystal structure of 2-(dimethylsulfanylidene)-N-(4-methoxyphenyl)-3-oxo-3-phenylpropanamide
  100. Crystal structure of (1,10-phenanthroline-κ2N,N′)bis(thiocyanato-κN)platinum(II), C14H8N4PtS2
  101. Crystal structure of di(μ2-chlorido)bis[2-(2-pyridyl)phenyl-κ2N,C1]dipalladium(II), C22H16Cl2N2Pd2
  102. Crystal structure of trans-dibromidodi(pyridine-κN)palladium(II), PdBr2(C5H5N)2
Heruntergeladen am 8.9.2025 von https://www.degruyterbrill.com/document/doi/10.1515/ncrs-2015-0060/html
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