Home Crystal structure of poly[bis(μ2-bis(4-(1H-imidazol-1-yl)phenyl)amine-κ2N:N′)-bis(nitrato-κO)cadmium(II)], C36H30CdN12O6
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Crystal structure of poly[bis(μ2-bis(4-(1H-imidazol-1-yl)phenyl)amine-κ2N:N′)-bis(nitrato-κO)cadmium(II)], C36H30CdN12O6

  • Boyang Wang and Jian Wang EMAIL logo
Published/Copyright: May 31, 2019

Abstract

C36H30CdN12O6, monoclinic, P21/c (no. 14), a = 9.9673(10) Å, b = 8.6759(9) Å, c = 20.756(2) Å, β = 98.926(7)°, V = 1773.1(3) Å3, Z = 2, Rgt(F) = 0.0554, wRref(F2) = 0.1561, T = 2932 K.

CCDC no.: 1911908

A part of the molecular 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:Yellow block
Size:0.32 × 0.18 × 0.16 mm
Wavelength:Mo Kα radiation (0.71073 Å)
μ:0.68 mm−1
Diffractometer, scan mode:Xcalibur, ω
θmax, completeness:27.5°, >99%
N(hkl)measured, N(hkl)unique, Rint:27337, 4053, 0.062
Criterion for Iobs, N(hkl)gt:Iobs > 2 σ(Iobs), 2984
N(param)refined:250
Programs:Olex2 [1], SHELX [2], CrysAlisPRO [3]
Table 2:

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

AtomxyzUiso*/Ueq
Cd10.5000000.5000000.0000000.05464(18)
O10.5979(4)0.2569(5)0.0136(2)0.0861(10)
O20.6743(6)0.0676(7)0.0739(3)0.1252(15)
O30.7800(4)0.2828(5)0.0788(3)0.1088(15)
N10.3118(3)0.3616(4)0.01984(18)0.0553(8)
N20.1874(3)0.1742(4)0.05040(16)0.0487(7)
N30.0296(3)−0.3662(4)0.16040(18)0.0548(8)
H3−0.056302−0.3841170.1530880.066*
N40.3407(4)−0.8096(5)0.30620(18)0.0635(9)
N50.4468(4)−0.9331(5)0.39130(19)0.0652(9)
N60.6820(4)0.2070(6)0.0574(2)0.0722(10)
C10.3126(4)0.2250(5)0.0476(2)0.0575(9)
H10.3912060.1704310.0633610.069*
C20.1783(4)0.3985(5)0.0032(2)0.0602(10)
H20.1458900.488846−0.0177430.072*
C30.1004(5)0.2858(5)0.0215(2)0.0596(10)
H3A0.0060430.2835110.0156940.071*
C40.1505(4)0.0335(4)0.0786(2)0.0491(8)
C50.2397(4)−0.0890(5)0.0869(2)0.0545(9)
H50.323871−0.0813250.0731430.065*
C60.2033(5)−0.2239(5)0.1158(2)0.0597(9)
H60.263026−0.3068930.1214450.072*
C70.0793(4)−0.2340(5)0.1360(2)0.0568(9)
C8−0.0101(4)−0.1126(5)0.1271(2)0.0561(9)
H8−0.094627−0.1207230.1405310.067*
C90.0254(5)0.0211(5)0.0984(2)0.0545(9)
H9−0.0352320.1032110.0923440.065*
C100.1148(5)−0.4705(5)0.1963(2)0.0605(10)
C110.2229(5)−0.4280(6)0.2415(2)0.0682(11)
H110.244873−0.3245210.2483290.082*
C120.2988(5)−0.5404(6)0.2770(2)0.0661(11)
H120.373922−0.5132940.3072400.079*
C130.2636(5)−0.6924(5)0.2675(2)0.0605(9)
C140.1530(5)−0.7349(6)0.2241(2)0.0675(10)
H140.129190−0.8382050.2186390.081*
C150.0769(5)−0.6226(6)0.1883(2)0.0676(11)
H150.000366−0.6495460.1588740.081*
C160.3789(7)−0.9506(7)0.2845(3)0.0822(13)
H160.362597−0.9878680.2419450.099*
C170.4446(7)−1.0232(7)0.3374(3)0.0836(14)
H170.482987−1.1209020.3371950.100*
C180.3833(5)−0.8065(6)0.3702(2)0.0632(10)
H180.369557−0.7238310.3969550.076*

Source of material

A mixture of bis(4-(1H-imidazol-1-yl)phenyl)amine (2.5 mg), Cd(NO3)2⋅4 H2O (3.0 mg), and 6 mL mixed solution of EtOH/H2O (v/v = 1/5) was added to a hard glass tube, pumped to a near-vacuum, heated at 140 °C for 36 h, and cooled to room temperature with a decreasing rate of 2 °C/h. Colorless block crystals of 1 were obtained with the yield of ca. 37% (based on Cd(NO3)2⋅4 H2O).

Experimental details

H atoms bonded to C atoms from organic ligands were positioned geometrically and refined using a riding model, with C—H = 0.93 Å, with Uiso(H) = 1.2 times Ueq(C).

Comment

The containing N-ligands have been widely applied in the construction coordination polymers in recent years [4], [5], [6]. The recent studies prove that N-donor ligands can be acted as a good choice for preparing metal coordination polymers. They often exhibit various coordination modes in metal coordination polymers. Some Cd(II)-based coordination complexes have been shown to be capable of binding with DNA, which might be potentially used for ablation of human bond cancer cells [7]. Based on the above considerations, in order to obtain the new metal coordination polymers, we selected bis(4-(1H-imidazol-1-yl)phenyl)amine as ligand for Cd2+ coordination polymer Cd(C18N5H15)2(NO3)2.

The asymmetric unit of 1 contains one half of a Cd(II) cation, one organic ligand and one NO3. Within the structure, each Cd2+ cation is six-coordinated with four N atoms from four different ligands and two oxygen atoms from two NO3 anions, resulting in a [CdN4O2] distorted octahedral geometry. The molecular structural unit is further assembled into a 2D structure. The bond lengths of Cd—N and Cd—O fall in their normal scopes and they are similar to those in known Cd(II)-coordination polymers [8], [9].

References

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

3. Oxford Diffraction: CrysAlis PRO, Agilent Technologies, Version 1.171.35.15 (2011).Search in Google Scholar

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Received: 2019-02-28
Accepted: 2019-04-24
Published Online: 2019-05-31
Published in Print: 2019-09-25

©2019 Boyang Wang 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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  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
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  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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