Home Crystal structure of poly-[bis{μ2-N-(4-(1H-imidazol-1-yl)phenyl)-4-(1H-imidazol-1-yl)-N-phenylaniline-κ2N:N′)}-(μ2-naphthalene-2,6-dicarboxylato)-(μ4-naphthalene-2,6-dicarboxylato)dicadmium(II)], C36H25N5O4Cd
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Crystal structure of poly-[bis{μ2-N-(4-(1H-imidazol-1-yl)phenyl)-4-(1H-imidazol-1-yl)-N-phenylaniline-κ2N:N′)}-(μ2-naphthalene-2,6-dicarboxylato)-(μ4-naphthalene-2,6-dicarboxylato)dicadmium(II)], C36H25N5O4Cd

  • Helong Bai and Ping Zhang EMAIL logo
Published/Copyright: June 14, 2016

Abstract

C36H25N5O4Cd, monoclinic, P1̅ (No. 2), a = 9.708(5) Å, b = 10.954(5) Å, c = 15.014(5) Å, α = 97.858(5)°, β = 98.584(5)°, γ = 104.798(5)°, V = 1500.6(11) Å3, Z = 2, Rgt(F) = 0.0297, wRref(F2) = 0.0904, T = 293(2) K.

CCDC no.:: 1482446

A part of the crystal structure is shown in the figure. Tables 1 and 2 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:Colorless blocks Size 0.28 × 0.22 × 0.21 mm
Wavelength:Mo Kα radiation (0.71073 Å)
μ:7.8 cm−1
Diffractometer, scan mode:Bruker CCD, φ and ω
2θmax, completeness:56.6°, >99%
N(hkl)measured, N(hkl)unique, Rint:11248, 7455, 0.015
Criterion for Iobs, N(hkl)gt:Iobs > 2 σ(Iobs), 6339
N(param)refined:416
Programs:SHELX [11]
Table 2

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

AtomxyzUiso*/Ueq
C10.0799(4)0.1418(3)−0.04865(19)0.0551(8)
H10.11300.11150.00300.066*
C20.0235(4)0.0687(3)−0.13296(19)0.0521(7)
H20.0106−0.0189−0.14980.063*
C30.0253(3)0.2685(2)−0.13553(16)0.0371(5)
H30.01220.3416−0.15660.044*
C4−0.0751(3)0.1157(2)−0.28399(16)0.0339(5)
C5−0.0546(3)0.0095(3)−0.33598(18)0.0428(6)
H50.0045−0.0359−0.30960.051*
C6−0.1217(3)−0.0288(3)−0.42687(17)0.0426(6)
H6−0.1057−0.0991−0.46170.051*
C7−0.2132(3)0.0362(2)−0.46752(16)0.0364(5)
C8−0.2271(3)0.1458(2)−0.41577(17)0.0384(5)
H8−0.28260.1935−0.44280.046*
C9−0.1597(3)0.1856(2)−0.32440(17)0.0362(5)
H9−0.17110.2587−0.29040.043*
C10−0.3456(3)0.0594(2)−0.61679(17)0.0373(5)
C11−0.4800(3)0.0095(3)−0.67544(18)0.0414(6)
H11−0.5358−0.0730−0.67460.050*
C12−0.5320(3)0.0805(3)−0.73488(18)0.0422(6)
H12−0.62130.0453−0.77430.051*
C13−0.4516(3)0.2032(2)−0.73568(17)0.0375(5)
C14−0.3189(3)0.2542(3)−0.6772(2)0.0499(7)
H14−0.26500.3378−0.67680.060*
C15−0.2652(3)0.1824(3)−0.6192(2)0.0490(7)
H15−0.17420.2171−0.58160.059*
C16−0.6427(3)0.2793(3)−0.81927(19)0.0423(6)
H16−0.71970.2295−0.79820.051*
C17−0.4229(3)0.3644(3)−0.84062(19)0.0450(6)
H17−0.32310.3849−0.83800.054*
C19−0.3521(3)−0.1526(3)−0.58199(19)0.0487(7)
C20−0.4267(3)−0.2204(3)−0.5248(3)0.0589(8)
H20−0.4321−0.1794−0.46750.071*
C21−0.4940(5)−0.3515(3)−0.5541(4)0.0926(15)
H21−0.5453−0.3981−0.51620.111*
C22−0.4852(7)−0.4119(4)−0.6377(5)0.135(3)
H22−0.5311−0.4992−0.65690.162*
C23−0.4090(8)−0.3444(5)−0.6932(4)0.134(3)
H23−0.4038−0.3862−0.75030.161*
C24−0.3394(5)−0.2145(4)−0.6656(3)0.0845(13)
H24−0.2849−0.1696−0.70280.101*
C250.2467(3)0.6620(2)0.0281(2)0.0409(6)
C260.3200(3)0.7923(2)0.00886(17)0.0353(5)
C270.2563(3)0.8399(2)−0.06475(19)0.0423(6)
H270.16430.7948−0.09790.051*
C280.3287(3)0.9513(2)−0.08747(19)0.0428(6)
H280.28600.9808−0.13670.051*
C290.4684(3)1.0234(2)−0.03752(17)0.0332(5)
C300.5460(3)1.1405(2)−0.05870(18)0.0378(5)
H300.50511.1721−0.10740.045*
C310.0700(3)0.4015(3)0.24761(17)0.0408(6)
C320.0587(3)0.4275(2)0.34662(16)0.0347(5)
C330.1196(3)0.3609(3)0.40927(17)0.0394(6)
H330.16830.30280.38890.047*
C340.1075(3)0.3809(2)0.49900(17)0.0381(5)
H340.15040.33830.53960.046*
C35−0.0110(3)0.5140(2)0.37699(16)0.0333(5)
H35−0.04660.56080.33640.040*
C36−0.0304(2)0.5341(2)0.46909(16)0.0311(5)
C18−0.5183(3)0.4134(3)−0.88838(19)0.0480(7)
H18−0.49370.4745−0.92500.058*
N10.0813(2)0.2671(2)−0.05055(14)0.0402(5)
N2−0.0109(2)0.15086(19)−0.18854(13)0.0357(4)
N3−0.2916(3)−0.0159(2)−0.55801(15)0.0443(5)
N4−0.5037(2)0.2778(2)−0.79655(14)0.0387(5)
N5−0.6557(3)0.3610(2)−0.87553(16)0.0452(5)
O10.3063(3)0.6245(2)0.09341(19)0.0816(9)
O20.1322(2)0.59283(18)−0.02259(16)0.0529(5)
O30.0705(2)0.2928(2)0.21219(13)0.0524(5)
O40.0782(3)0.4951(2)0.20553(13)0.0572(6)
Cd10.135574(19)0.425080(15)0.073588(11)0.03183(7)

Source of material

A mixture of naphthalene-2,6-dicarboxylic acid (0.2 mmol, 0.043 g), N-(4-(1H-imidazol-1-yl)phenyl)-4-(1H-imidazol-1-yl)-N-phenylaniline (0.2 mmol, 0.076 g), Cd(CH3COO)2·(H2O), (0.2 mmol, 0.053 g), and H2O (20 mL) was stirred for 20 min. The mixtures were transfered in a 30 mL stainless steel reactor with a Teflon liner and heated from 293 to 463 K in 4 h and a constant temperature was maintained for 72 h. After cooling to room temperature colorless block crystals were collected in 56.8 % yield based on Cd(CH3COO)2·2(H2O).

Experimental details

The C-bound H atoms were positioned with idealized geometry and were refined with Uiso(H) =1.2Ueq(C) using a riding model with C–H = 0.93 Å for aromatic H atoms.

Discussion

Recently, many efforts have been devoted to design and synthesize coordination polymers, not only due to their potential applications in the realm of gas adsorption and separation, catalysis, magnetism, luminescence, host-guest chemistry etc, but also for their aesthetic and often complicated architectures and topologies [1], [2], [3], [4]. It is well known that carboxylates are excellent building blocks for the construction of coordination polymers because the carboxylate groups may induce core aggregation and link these discrete clusters into an extended framework by virtue of its bridging ability [5], [6], [7], [8], [9], [10]. Taking these into account, we chose naphthalene-2,6-dicarboxylate and N-(4-(1H-imidazol-1-yl)phenyl)-4-(1H-imidazol-1-yl)-N-phenylaniline as neutral ligand, generating the title compound.

In the title compound, Cd(II) displays a slightly distorted octahedral geometry defined by two N atoms from two N-(4-(1H-imidazol-1-yl)phenyl)-4-(1H-imidazol-1-yl)-N-phenylaniline ligands and four O atoms from three naphthalene-2,6-dicarboxylato ligands. The bond lengths and angles are in a normal range. In the crystal, the Cd(II) ions are bridged by naphthalene-2,6-dicarboxylate and neutral ligands forming a three-dimensional supramolecular network.

Acknowledgements:

This work is supported by College of Chemistry, Jilin University.

References

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Received: 2016-1-29
Accepted: 2016-5-31
Published Online: 2016-6-14
Published in Print: 2016-12-1

©2016 Helong Bai et al., published by De Gruyter.

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

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  1. Cover and Frontmatter
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  58. Crystal structure of 4-(5-((2-methylbenzyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)pyridine, C21H18N4S
  59. Crystal structure of 5-(2-chloro-5-nitrophenyl)-3-(4-chlorophenyl)-N-ethyl-4,5-dihydro-1H-pyrazole-1-carbothioamide, C18H16Cl2N4O2S
  60. Crystal structure of 4-(benzofuran-2-yl)-2-(3-(4-fluorophenyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl)thiazole, C28H20FN3OS
  61. Crystal structure of bis(dicyanamido-κ1N)-tetrakis[1-benzyl-1H-1,2,4-triazole-κ1N]cobalt(II), CoC40H36N18
  62. Crystal structure of 1-benzyl-6-hydroxy-1,4,5,6-tetrahydropyridine-3-carbonitrile, C13H14N2O
  63. Crystal structure of 2-amino-7-methyl-4-(3,4-difluoro-phenyl)-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile, C16H10F2N2O3
  64. The crystal structure of 4-[(benzo[1,3]dioxol-5-ylmethylene)-amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one, C19H17N3O3
  65. Crystal structure of 1,4-dihydro-1-phenylchromeno[4,3-c]pyrazole, C16H12N2O
  66. Crystal structure of N-(5-((3,5-dimethylisoxazol-4-yl)sulfonyl)quinolin-8-yl)benzamide, C21H17N3O4S
  67. Crystal structure of 3-amino-9-methoxy-1-phenyl-1H-benzo[f]chromene-2-carbonitrile, C21H16N2O2
  68. Crystal structure of 1,2-bis(4-methoxyphenyl)-2-((3-(trifluoromethyl)phenyl)amino)ethan-1-one, C23H20F3NO3
  69. Crystal structure of 2-amino-4-(2,4-dinitrophenyl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile – ethanol (1:1), C21H16N4O8
  70. Crystal structure of catena-poly-[(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-ium-1-yl)-1,4-dihydroquinoline-3-carboxylate-κ2O,O′)-(μ2-4,4′-sulfonyldibenzoato-κ4O,O′:O′′,O′′′)zinc(II)] hemihydrate, C31H27ZnFN3O9.5S
  71. Crystal structure of 2-(2-bromophenyl)-5-methyl-1,3-dioxane-5-carboxylic acid, C12H13BrO4
  72. Crystal structure of 2-(2-bromophenyl)-5-ethyl-1,3-dioxane-5-carboxylic acid, C13H15BrO4
  73. Crystal structure of 4-(4-((3-bromophenyl)amino)-6-(tert-butyl)-3-(2-hydroxypropan-2-yl)cinnolin-8-yl)-2-methylbut-3-yn-2-ol, C26H30BrN3O2
  74. Crystal structure poly-(μ2-1-(4-(1H-imidazol-1-yl)benzyl)-1H-1,2,4-triazolyl-κ2NN1:N2N)-(μ3-2,2′-(1,2-phenylene)diacetato-κ5-O1,O2:O2:O3,O4)cadmium(II), C22H19CdN5O4
  75. Crystal structure of bis(1-ethyl-6-fluoro-4-oxido-7-(piperazin-1-ium-1-yl)-1,8-naphthyridin-1-ium-3-carboxylate-κ2O,O′)copper(II) benzene-1, 4-dicarboxylate dihydrate, C38H42F2CuN8O12
  76. Redetermination of the crystal structure of potassium lithium molybdate monohydrate, KLiMoO4·H2O
  77. Crystal structure of [tris(2-benzimidazolylmethyl)amine-κ3N](isonicotinate-κO) cobalt(II) [tris(2-benzimidazolylmethyl)amine-κ3N](isonicotinic acid-κO) cobalt(II) triperchlorate, C60H51N16O16Cl3Co2
  78. The crystal structure of tris(μ2-1,3-bis(4,4,4-trifluoro-3-oxido-1-(oxo)but-2-en-1-yl)phenyl-κ4O,O′:O′′,O′′′)-bis(1,2-dimethoxyethane-κ2O,O′)dicerium(III), C50H38F18O16Ce2
  79. Crystal structure of 8-isopropyl-8-aza-bicyclo[3.2.1]octan-3-ol, C10H19NO
  80. Crystal structure of 2,4-dibenzoyl-N,N-dimethylbenzenamine, C22H19NO2
  81. The crystal structure of 2-(4-methoxyphenyl)-6,8-diphenyl-4-(phenylamino)quinazoline — acetonitrile (1/1), C35H28N4O
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