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首页> 外文期刊>IUCrData >(E)-4-[4-(Di-methyl-amino)-styr-yl]-1-methyl-pyridin-1-ium tetra-kis-[(Z)-4,4,4-tri-fluoro-3-oxo-1-(thio-phen-2-yl)but-1-en-1-olato]gadolinate(III) with an unknown amount of water as solvate
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(E)-4-[4-(Di-methyl-amino)-styr-yl]-1-methyl-pyridin-1-ium tetra-kis-[(Z)-4,4,4-tri-fluoro-3-oxo-1-(thio-phen-2-yl)but-1-en-1-olato]gadolinate(III) with an unknown amount of water as solvate

机译:(E)-4- [4-(二-甲基-氨基)苯乙烯基] -1-甲基-吡啶-1-基四-[(Z)-4,4,4-三氟- 3-氧代-1-(硫代-苯-2-基)丁-1-烯-1-醇] gadolinate(III)与未知量的水作为溶剂化物

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摘要

In the complex anion of the title salt, (C16H19N2)[Gd(C8H4F3S)4], the GaIII?cation is?O,O′-chelated by four anionic 4,4,4-tri-fluoro-3-oxo-1-(thio-phen-2-yl)but-1-en-1-olate ligands in a distorted square-anti-prismatic geometry; the 4-[4-(di-methyl-amino)-styr-yl]-1-methyl-pyridin-1-ium cation is nearly planar, with a dihedral angle of 9.6?(5)° between the planes of the pyridine and benzene rings. In the crystal, the cations are linked with the complex anions?via?weak C—H?F and C—H?π?inter-actions. Two of the four independent thio-phene rings are disordered over two sites; occupancies were refined to 0.662?(10):0.338?(10). The solvent water mol-ecules are highly disordered in a solvent-accessible void of 54?(3)??3; the diffuse electron densities were removed from the data set using SQUEEZE [Spek (2015).?Acta Cryst. C71, 9–16]. These solvent mol-ecules are not considered in the given chemical formula and other crystal data.
机译:在标题盐(C16H19N2)[Gd(C8H4F3S)4]的配位阴离子中,GaIII?阳离子被四个阴离子4,4,4-三氟-3-氧代-1螯合-(thio-phen-2-yl)but-1-en-1-olate配体,呈方形反棱柱形。 4- [4-(二-甲基-氨基)-苯乙烯基] -1-甲基-吡啶-1-鎓阳离子几乎为平面,吡啶平面之间的二面角为9.6°(5)°和苯环。在晶体中,阳离子通过弱的CHF和CHHππ相互作用与络合阴离子相连。四个独立的噻吩环中的两个在两个位点无序。占用率提高到0.662?(10):0.338?(10)。溶剂水分子在溶剂可及的54?(3)?? 3的空隙中高度无序。使用SQUEEZE [Spek(2015)。从数据集中去除扩散电子密度。ActaCryst。 C71,9-16]。在给定的化学式和其他晶体数据中未考虑这些溶剂分子。

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