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

Jinsong Wu; Yong Sheng Zhao; Hefei Hu; Jiaxing Huang; Jian Min Zuo; Vinayak P. Dravid

doi:10.1016/j.ultramic.2010.09.004

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

Jinsong Wu, Yong Sheng Zhao, Hefei Hu, Jiaxing Huang, Jian Min Zuo, Vinayak P. Dravid

Research output: Contribution to journal › Article › peer-review

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=3.78Å, b=9.73Å, c=15.01Å 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.

Original language	English (US)
Pages (from-to)	812-816
Number of pages	5
Journal	Ultramicroscopy
Volume	111
Issue number	7
DOIs	https://doi.org/10.1016/j.ultramic.2010.09.004
State	Published - Jun 2011

Keywords

Charge flipping algorithm
Electron diffraction
Organic crystal
Phase problem
Precession electron diffraction

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Instrumentation
Electronic, Optical and Magnetic Materials

Online availability

10.1016/j.ultramic.2010.09.004

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

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{\AA}, b=9.73{\AA}, c=15.01{\AA} 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.",

keywords = "Charge flipping algorithm, Electron diffraction, Organic crystal, Phase problem, Precession electron diffraction",

author = "Jinsong Wu and {Sheng Zhao}, Yong and Hefei Hu and Jiaxing Huang and Zuo, {Jian Min} and Dravid, {Vinayak P.}",

note = "Funding Information: The work was supported by a seed grant from the Nanoscale Science and Engineering Center at Northwestern ( NSF EEC-0647560 ) and the American Chemical Society Petroleum Research Fund ( 48678-G10 ). TEM and electron diffraction were performed at the EPIC facility of the NUANCE Center, which is supported by NSF-NSEC, NSF-MRSEC, Keck Foundation, the State of Illinois and Northwestern University. The precession electron diffraction work (HH and JMZ) was supported by U.S. Department of Energy, Division of Materials Sciences under Award No. DEFG02-01ER45923. The authors thank Dr. John Spence for his encouragement.",

year = "2011",

month = jun,

doi = "10.1016/j.ultramic.2010.09.004",

language = "English (US)",

volume = "111",

pages = "812--816",

journal = "Ultramicroscopy",

issn = "0304-3991",

publisher = "Elsevier",

number = "7",

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AU - Wu, Jinsong

AU - Sheng Zhao, Yong

AU - Hu, Hefei

AU - Huang, Jiaxing

AU - Zuo, Jian Min

AU - Dravid, Vinayak P.

N1 - Funding Information: The work was supported by a seed grant from the Nanoscale Science and Engineering Center at Northwestern ( NSF EEC-0647560 ) and the American Chemical Society Petroleum Research Fund ( 48678-G10 ). TEM and electron diffraction were performed at the EPIC facility of the NUANCE Center, which is supported by NSF-NSEC, NSF-MRSEC, Keck Foundation, the State of Illinois and Northwestern University. The precession electron diffraction work (HH and JMZ) was supported by U.S. Department of Energy, Division of Materials Sciences under Award No. DEFG02-01ER45923. The authors thank Dr. John Spence for his encouragement.

PY - 2011/6

Y1 - 2011/6

N2 - 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=3.78Å, b=9.73Å, c=15.01Å 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.

AB - 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=3.78Å, b=9.73Å, c=15.01Å 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.

KW - Charge flipping algorithm

KW - Electron diffraction

KW - Organic crystal

KW - Phase problem

KW - Precession electron diffraction

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

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