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基于电子和粉末 X 射线衍射数据及电荷翻转算法构建有机晶体结构模型。

Construction of an organic crystal structural model based on combined electron and powder X-ray diffraction data and the charge flipping algorithm.

机构信息

Department of Materials Science and Engineering, Northwestern University, Evanston, IL 60208, USA.

出版信息

Ultramicroscopy. 2011 Jun;111(7):812-6. doi: 10.1016/j.ultramic.2010.09.004. Epub 2010 Sep 17.

DOI:10.1016/j.ultramic.2010.09.004
PMID:20880632
Abstract

The structure of an organic dye 1,5-diaminoanthraquinone (DAAQ) nanowire was studied by both electron diffraction and X-ray powder diffraction. The unit cell of the crystal was determined from a series of tilted selected area electron diffraction patterns (monoclinic: a=3.78 Å, b=9.73 Å, c=15.01 Å and β=82.4 °). By using precession electron diffraction, the following extinction conditions were determined, 0k0: k=2n and 00l: l=2n, which give the space group as P2₁/C (no. 14). The powder charge flipping algorithm was applied to resolve the phase problem and the structural model of the DAAQ crystal was built.

摘要

通过电子衍射和 X 射线粉末衍射研究了有机染料 1,5-二氨基蒽醌(DAAQ)纳米线的结构。通过一系列倾斜选区电子衍射图谱确定了晶体的晶胞参数(单斜晶系:a=3.78 Å,b=9.73 Å,c=15.01 Å,β=82.4°)。利用进动电子衍射,确定了以下消光条件:0k0:k=2n 和 00l:l=2n,这给出了空间群为 P2₁/C(No.14)。应用粉末电荷翻转算法解决相位问题,并建立了 DAAQ 晶体的结构模型。

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