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Synthesis, Infra-red, Raman, NMR and structural characterization by X-ray Diffraction of [C12H17N2]2CdCl4 and [C6H10N2]2Cd3Cl10 compounds

机译:合成,红外,拉曼,核磁共振和结构表征   [C12H17N2] 2CdCl4和[C6H10N2] 2Cd3Cl10化合物的X射线衍射

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摘要

The synthesis, infra-red, Raman and NMR spectra and crystal structure of 2,4, 4- trimethyl-4, 5- dihydro-3H-benzo[b] [1, 4] diazepin-1-iumtetrachlorocadmate, [C12H17N2]2CdCl4 and benzene-1,2-diaminiumdecachlorotricadmate(II) [C6H10N2]2Cd3Cl10 are reported. The [C12H17N2]2CdCl4 compound crystallizes in the triclinic system (P-1 spacegroup) with Z = 2 and the following unit cell dimensions: a = 9.6653(8)angstrom, b = 9.9081(9) angstrom, c = 15.3737(2) angstrom, alpha =79.486(1)degrees, beta = 88.610(8)degrees and gamma = 77.550(7)degrees. Thestructure was solved by using 4439 independent reflections down to R value of0.029. In crystal structure, the tetrachlorocadmiate anion is connected to twoorganic cations through N-H...Cl hydrogen bonds and Van Der Waals interactionas to build cation-anion-cation cohesion. The [C6H10N2]2Cd3Cl10 crystallizes inthe triclinic system (P-1 space group). The unit cell dimensions are a = 6.826(5)angstrom, b = 9.861 (7)angstrom, c = 10.344 (3)angstrom, alpha = 103.50(1)degrees, beta = 96.34 (4)degrees and gamma = 109.45 (3)degrees, Z=2. Thefinal R value is 0.053 (Rw=0.128). Its crystal structure consists of organiccations and polymeric chains of [Cd3Cl10]4- anions running along the [011]direction, In The [C6H10N2]2Cd3Cl10 compounds hydrogen bond interactionsbetween the inorganic chains and the organic cations, contribute to the crystalpacking. PACS Codes: 61.10.Nz, 61.18.Fs, 78.30.-j
机译:2,4,4-三甲基-4,5-二氢-3H-苯并[b] [1,4]二氮杂-1--1-四氯镉酸酯,[C12H17N2] 2CdCl4的合成,红外光谱,拉曼光谱和NMR结构报道了苯和1,2,2-二氯癸二胺(II)[C6H10N2] 2Cd3Cl10。 [C12H17N2] 2CdCl4化合物在三斜晶系(P-1空间群)中以Z = 2和以下晶胞尺寸结晶:a = 9.6653(8)埃,b = 9.9081(9)埃,c = 15.3737(2)埃,α= 79.486(1)度,β= 88.610(8)度,伽马= 77.550(7)度。通过使用4439个独立反射来解决结构,直到R值为0.029。在晶体结构中,四氯化镉阴离子通过N-H ... Cl氢键和范德华相互作用与两个有机阳离子相连,从而建立阳离子-阴离子-阳离子的内聚力。 [C6H10N2] 2Cd3Cl10在三斜晶系(P-1空间群)中结晶。晶胞尺寸为a = 6.826(5)埃,b = 9.861(7)埃,c = 10.344(3)埃,alpha = 103.50(1)度,beta = 96.34(4)度,γ= 109.45(3度,Z = 2。最终R值为0.053(Rw = 0.128)。它的晶体结构由沿着[011]方向延伸的[Cd3Cl10] 4-阴离子的有机阳离子和聚合物链组成。在[C6H10N2] 2Cd3Cl10中,无机链与有机阳离子之间的氢键相互作用有助于晶体堆积。 PACS代码:61.10.Nz,61.18.Fs,78.30.-j

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