Home Crystal structure of Bis{1-[(benzotriazol-1-yl)methyl]-1-H-1,3-(2-methyl-imidazol)}diiodidocadmium(II), [Cd(C11H11N5)2I2], C22H22N10I2Cd
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Crystal structure of Bis{1-[(benzotriazol-1-yl)methyl]-1-H-1,3-(2-methyl-imidazol)}diiodidocadmium(II), [Cd(C11H11N5)2I2], C22H22N10I2Cd

  • Hai-Yan Yang EMAIL logo , Fang He , Yao-Min Zhao , Hui Li , Hong-Fang Wang and Ying-Hua Li
Published/Copyright: May 31, 2019

Abstract

C22H22N10I2Cd, triclinic, P1̄ (no. 2), a = 10.5476(8) Å, b = 11.1759(9) Å, c = 12.7735(10) Å, α = 103.372(7)°, β = 105.811(7)°, γ = 100.270(6)°, V = 1361.85(18) Å3, Z = 2, Rgt(F) = 0.0324, wRref(F2) = 0.0661, T = 291(2) K.

CCDC no.: 1910045

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
Size:0.18 × 0.16 × 0.15 mm
Wavelength:Mo Kα radiation (0.71073 Å)
μ:3.10 mm−1
Diffractometer, scan mode:Xcalibur, Eos, ω
θmax, completeness:26.4°, >99%
N(hkl)measured, N(hkl)unique, Rint:11352, 5559, 0.024
Criterion for Iobs, N(hkl)gt:Iobs > 2 σ(Iobs), 4420
N(param)refined:318
Programs:CrysAlisPRO [1], Olex2 [2], SHELX [3]
Table 2:

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

AtomxyzUiso*/Ueq
I10.19121(3)0.59324(3)0.63816(3)0.05157(10)
I20.49783(3)0.91981(3)0.61728(3)0.05145(10)
Cd10.45876(3)0.72067(3)0.70322(2)0.03531(9)
N10.5325(3)0.7962(3)0.8956(3)0.0371(8)
N20.6326(3)0.9252(3)1.0689(3)0.0356(8)
N30.8528(3)1.0031(3)1.2178(3)0.0405(8)
N40.9700(4)1.0630(4)1.2056(3)0.0520(10)
N51.0717(3)1.0319(4)1.2667(3)0.0564(10)
N60.6062(3)0.6085(3)0.6713(3)0.0404(8)
N70.7301(3)0.4706(3)0.6683(3)0.0432(9)
N80.8199(3)0.3355(3)0.7769(3)0.0440(9)
N90.7281(4)0.2864(4)0.8231(4)0.0623(11)
N100.7937(4)0.2725(4)0.9188(4)0.0681(12)
C10.4548(4)0.7701(4)0.9631(4)0.0423(10)
H10.37300.70780.93830.051*
C20.5150(4)0.8479(4)1.0695(4)0.0469(11)
H20.48400.84971.13120.056*
C30.6402(4)0.8914(4)0.9620(3)0.0333(9)
C40.7523(4)0.9525(4)0.9282(4)0.0485(11)
H4A0.76251.04270.94820.073*
H4B0.73170.91920.84750.073*
H4C0.83550.93520.96710.073*
C50.7260(4)1.0301(4)1.1652(4)0.0444(10)
H5A0.74551.10441.13970.053*
H5B0.68161.05051.22180.053*
C60.8816(4)0.9326(4)1.2911(3)0.0386(9)
C71.0225(4)0.9524(4)1.3215(4)0.0435(10)
C81.0908(5)0.8992(4)1.4013(4)0.0559(12)
H81.18510.91291.42390.067*
C91.0133(6)0.8264(5)1.4450(4)0.0644(14)
H91.05600.78901.49800.077*
C100.8728(5)0.8065(5)1.4126(4)0.0611(13)
H100.82420.75611.44460.073*
C110.8030(5)0.8582(4)1.3354(4)0.0504(11)
H110.70870.84431.31390.061*
C120.7343(4)0.6670(4)0.6725(4)0.0451(11)
H120.76320.75150.67480.054*
C130.8103(4)0.5821(5)0.6698(4)0.0488(12)
H130.89960.59640.66900.059*
C140.6062(4)0.4894(4)0.6687(4)0.0414(10)
C150.4902(4)0.3913(5)0.6651(5)0.0727(17)
H15A0.48290.31250.61120.109*
H15B0.40770.41770.64240.109*
H15C0.50440.37980.73920.109*
C160.7698(5)0.3517(4)0.6648(4)0.0528(12)
H16A0.69180.28110.61790.063*
H16B0.84030.34970.62960.063*
C170.9492(4)0.3535(4)0.8469(3)0.0380(9)
C180.9308(5)0.3122(4)0.9362(4)0.0479(11)
C191.0428(6)0.3117(5)1.0256(4)0.0663(14)
H191.03090.28361.08610.080*
C201.1672(6)0.3531(5)1.0206(5)0.0715(15)
H201.24320.35361.07860.086*
C211.1853(5)0.3962(5)0.9289(5)0.0683(15)
H211.27350.42540.92870.082*
C221.0774(4)0.3965(4)0.8398(4)0.0528(12)
H221.08950.42370.77890.063*

Source of material

A methanol solution (4 mL) of KSCN (0.1 mmol) was added dropwise into a methanol solution (2 mL) of CdI2 (0.05 mmol), giving a clear solution. 1-((Benzotriazol-1-yl)methyl)-1-H-1,3-(2-methyl-imidazol) (0.1 mmol) in 4 mL of methanol was added to the above solution. The resulting solution was left at room temperature. After five days, colorless crystals were obtained and dried in air.

Experimental details

H atoms were generated geometrically, with C—H = 0.96, 0.97 and 0.93 Å for methyl, methylene and aromatic H, respectively, and constrained to ride on their parent atoms.

Discussion

Coordination compounds have attracted interest for potential applications in various areas [4]. The multidentate N-heterocyclic ligands containing rich coordination sites, such as imidazole, triazole, tetrazole are often employed to produce different polymeric networks due to their various coordination modes [4], [5], [6], [7], [8]. Recently, our group synthesized 1-[(benzotriazol-1-yl)methyl]-1-H-1,3-(2-methyl-imidazol)(bmi) and studied its coordination behavior [9], [10], [11], [12]. To study the effect of subsidiary ligands on the coordination behavior of bmi, we used bmi in the presence of KSCN. Single crystal X-ray diffraction indicated that the ion SCN coordinated metal ions in some complexes and didn’t in others. At the same time, in some complexes where the ion SCN didn’t coordinate the metal, the cell parameters of complexes are different to those of the complexes that were obtained with and without KSCN.

Similarly to the reported compound [9], the title compound is a mononuclear structure. As is shown in the upper part of the figure, the Cd(II) atom is four-coordinated by two N atoms and two iodides. But the title compound belongs to the triclinic system, differently to the reported compound, which is monoclinic. Cd—N bond lengths are 2.263(3) Å and 2.228(3) Å, and Cd—I bond lengths are 2.7247(5) Å and 2.7162(4) Å, respectively. The bond angles around the Cd atom vary from 102.30(11)° (N6—Cd1—N1) to 117.88(9)° (N6—Cd1—I1). The dihedral angle between the imidazole planes in the ligand is 104.9°, which is different to that of the reported compound (75.4°). In the crystal, adjacent molecules are stacked through the benzotriazol π–π interactions (the centroid-centroid distance is 3.763 Å and 4.223 Å, respectively) (figure bottom) [13].

Acknowledgements

The authors are grateful to Zhongyuan University of Technology for financial support and thank Professor Hong-Wei Hou of Zhengzhou University for his help.

References

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Received: 2019-02-27
Accepted: 2019-04-15
Published Online: 2019-05-31
Published in Print: 2019-09-25

©2019 Hai-Yan Yang 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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  71. Crystal structure of (E)-4-bromo-N-(pyridin-2-ylmethylene)aniline, C12H9BrN2
  72. Crystal structure of bis[(2-(3-bromophenyl)-5-methyl-1,3-dioxane-5-carboxylato-κ-O)-(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ4N,N′,N′′,N′′′)]nickel(II), C40H60Br2N4NiO8
  73. The crystal structure of (1E,2E)-2-methyl-4-((7-oxo-7H-furo[3,2-g]chromen-9-yl)oxy)but-2-enal O-isonicotinoyl oxime–trichloromethane (3/1), C67H49Cl3N6O18
  74. Crystal structure of 3-(2-ethoxy-2-oxoethyl)-1-methyl-1H-imidazol-3-ium hexafluoridophosphate(V), C8H13F6N2O2P
  75. Crystal structure of bis[(2-(2-bromophenyl)-5-ethyl-1,3-dioxane-5-carboxylato-κO)-(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ4N,N′,N′′,N′′′)]nickel(II) hemihydrate C42H65Br2N4NiO8.5
  76. The crystal structure of N-(7-(4-fluorobenzylidene)-3-(4-fluorophenyl)-3,3a,4,5,6,7-hexahydro-2H-indazole-2-carbonothioyl)benzamide, C28H23F2N3OS
  77. The crystal structure of N1,N4-bis(pyridin-3-yl)cyclohexane-1,4-dicarboxamide, C18H20N4O2
  78. Crystal structure of (E)-2-(3,6-bis(ethylamino)-2,7-dimethyl-9H-xanthen-9-yl)-N′-((6-methylpyridin-2-yl)methylene)benzohydrazide – methanol (1/1), C34H37N5O3
  79. Crystal structure of 2-oxo-1-(pyrimidin-5-ylmethyl)-3-(3-(trifluoromethyl)phenyl)-1,2-dihydro-5l4-pyrido[1,2-a]pyrimidin-4-olate, C20H13F3N4O2
  80. Crystal structure of poly[(μ3-9H-carbazole-3,6-dicarboxylato-κ3O1: O2: O3)(μ2-4-(pyridin-4-yl)pyridine-κ2N1:N1′)zinc(II)], C19H11N2O4Zn
  81. Crystal structure of (E)-N′-((1,8-dihydropyren-1-yl)-methylene)picolinohydrazide, C23H15N3O
  82. Crystal structure of catena-poly{[μ2-1,2-bis(diphenylphosphino)ethane]dichloridocadmium(II)}, C26H24CdCl2P2
  83. Crystal structure of the 1:2 co-crystal between N,N′-bis(4-pyridylmethyl)oxalamide and acetic acid as a dihydrate, C14H14N4O2⋅2 C2H4O2⋅2 H2O
  84. Crystal structure of the co-crystal N,N′-bis(3-pyridylmethyl)oxalamide acetic acid (1/2), C14H14N4O2⋅2C2H4O2
  85. Crystal structure of the co-crystal N,N′-bis(4-pyridylmethyl)oxalamide and 2,3,5,6-tetrafluoro-1,4-di-iodobenzene (1/1), C14H14N4O2⋅C6F4I2
  86. Crystal structure of the co-crystal 4-[(4-carboxyphenyl)disulfanyl]benzoic acid–(1E,4E)-1-N,4-N-bis(pyridin-4-ylmethylidene)cyclohexane-1,4-diamine (1/1), C14H10O4S2⋅C18H20N4
  87. Crystal structure of hexacarbonyl-bis(μ2-di-n-propyldithiocarbamato-κ3S,S′:S3S:S:S′)-di-rhenium(I), C20H28N2O6Re2S4
  88. Crystal structure of fac-tricarbonyl-morpholine-κN-(morpholinocarbamodithioato-κ2S,S′)rhenium(I), C12H17N2O5ReS2
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