Strategies for structure solution and refinement of small organic molecules from electron diffraction data and limitations of the simulation approach

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	Strategies for structure solution and refinement of small organic molecules from electron diffraction data and limitations of the simulation approach
	Yu, RC ; Yakimansky, AV ; Kothe, H ; Voigt-Martin, IG ; Schollmeyer, D ; Jansen, J ; Zandbergen, H ; Tenkovtsev, AV
刊名	ACTA CRYSTALLOGRAPHICA SECTION A
	2000
卷号	56 页码:436
关键词	NONLINEAR-OPTICAL PROPERTIES MAXIMUM-ENTROPY 2ND-HARMONIC GENERATION COMBINED MAXIMIZATION MULTISOLUTION METHOD PHASE DETERMINATION CRYSTAL-STRUCTURE HYDROGEN-BOND 1 4-DIMETHYLAMINO-3-CYANOBIPHENYL 3 5-TRIAMINO-2 4 6-TRINITROBENZENE
ISSN号	0108-7673
通讯作者	Voigt-Martin, IG (reprint author), Univ Mainz, Inst Phys Chem, Welder Weg 11, D-55099 Mainz, Germany.
中文摘要	In recent years, a series of non-linear optically active bis(benzylidene) ketones have been synthesized and investigated by electron crystallography. In most cases, structure refinement was possible by combining electron diffraction analysis and quantum-mechanical calculations with maximum-entropy methods. However, when the torsional angles between the phenyl rings and the C=C double bonds are strongly affected by the crystal field, this method fails because packing-energy calculations are not sufficiently sensitive. This problem can be solved by refining the approximate model with SHELXL, if the data set is sufficiently accurate and the model close to the correct structure. Here it is shown that a considerably superior data set can be obtained at 300 kV with online data acquisition.
收录类别	SCI
语种	英语
公开日期	2013-09-24
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/53127]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Yu, RC,Yakimansky, AV,Kothe, H,et al. Strategies for structure solution and refinement of small organic molecules from electron diffraction data and limitations of the simulation approach[J]. ACTA CRYSTALLOGRAPHICA SECTION A,2000,56:436.
APA	Yu, RC.,Yakimansky, AV.,Kothe, H.,Voigt-Martin, IG.,Schollmeyer, D.,...&Tenkovtsev, AV.(2000).Strategies for structure solution and refinement of small organic molecules from electron diffraction data and limitations of the simulation approach.ACTA CRYSTALLOGRAPHICA SECTION A,56,436.
MLA	Yu, RC,et al."Strategies for structure solution and refinement of small organic molecules from electron diffraction data and limitations of the simulation approach".ACTA CRYSTALLOGRAPHICA SECTION A 56(2000):436.