Determination of a molecular crystal structure by X-ray powder diffraction on a conventional laboratory instrument

1992 ◽  
pp. 1012 ◽  
Author(s):  
Philip Lightfoot ◽  
Maryjane Tremayne ◽  
Kenneth D. M. Harris ◽  
Peter G. Bruce
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Molecular Crystal ◽  
X Ray ◽  
Laboratory Instrument

scholarly journals Magnetically Oriented Powder Crystal to Indexing and Structure Determination

2014 ◽  
Vol 70 (a1) ◽  
pp. C1560-C1560
Author(s):  
Fumiko Kimura ◽  
Wataru Oshima ◽  
Hiroko Matsumoto ◽  
Hidehiro Uekusa ◽  
Kazuaki Aburaya ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Crystal Lattice ◽  
Powder Diffraction ◽  
Diffraction Method ◽  
Lattice Parameters ◽  
X Ray Diffraction ◽  
X Ray ◽  
Crystal Lattice Parameters

In pharmaceutical sciences, the crystal structure is of primary importance because it influences drug efficacy. Due to difficulties of growing a large single crystal suitable for the single crystal X-ray diffraction analysis, powder diffraction method is widely used. In powder method, two-dimensional diffraction information is projected onto one dimension, which impairs the accuracy of the resulting crystal structure. To overcome this problem, we recently proposed a novel method of fabricating a magnetically oriented microcrystal array (MOMA), a composite in which microcrystals are aligned three-dimensionally in a polymer matrix. The X-ray diffraction of the MOMA is equivalent to that of the corresponding large single crystal, enabling the determination of the crystal lattice parameters and crystal structure of the embedded microcrytals.[1-3] Because we make use of the diamagnetic anisotropy of crystal, those crystals that exhibit small magnetic anisotropy do not take sufficient three-dimensional alignment. However, even for these crystals that only align uniaxially, the determination of the crystal lattice parameters can be easily made compared with the determination by powder diffraction pattern. Once these parameters are determined, crystal structure can be determined by X-ray powder diffraction method. In this paper, we demonstrate possibility of the MOMA method to assist the structure analysis through X-ray powder and single crystal diffraction methods. We applied the MOMA method to various microcrystalline powders including L-alanine, 1,3,5-triphenyl benzene, and cellobiose. The obtained MOMAs exhibited well-resolved diffraction spots, and we succeeded in determination of the crystal lattice parameters and crystal structure analysis.

A synergic approach of X-ray powder diffraction and Raman spectroscopy for crystal structure determination of 2,3-thienoimide capped oligothiophenes

2018 ◽  
Vol 20 (5) ◽  
pp. 3630-3636 ◽  
Author(s):  
C. Cappuccino ◽  
P. P. Mazzeo ◽  
T. Salzillo ◽  
E. Venuti ◽  
A. Giunchi ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Raman Spectroscopy ◽  
Powder Diffraction ◽  
Structure Determination ◽  
Molecular Conformation ◽  
Rapid Identification ◽  
Crystal Structure Determination ◽  
X Ray

This work presents a Raman based approach for the rapid identification of the molecular conformation in a series of new 2,3-thienoimide capped quaterthiophenes.

Crystal structure determination of non-stoichiometric Ca4−xRuO6−x (x = 1.17) from X-ray powder diffraction data

2016 ◽  
Vol 31 (1) ◽  
pp. 59-62
Author(s):  
Martin Etter ◽  
Maximilian J. Krautloher ◽  
Nakheon Sung ◽  
Joel Bertinshaw ◽  
Bumjoon Kim ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Flux Growth ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Growth Method ◽  
Calcium Ruthenate

A new non-stoichiometric calcium ruthenate [Ca4−xRuO6−x with x = 1.17(1)] was synthesized by the flux growth method and characterized by the X-ray powder diffraction. The crystal structure is isostructural to the K4CdCl6 type with space group R$\bar 3$c. Unit-cell parameters are a = 9.2881(1), c = 11.1634(2) Å, V = 834.03(3) Å3, and Z = 6.

Ab initio structure determination of In2H2(P2O7)(P4O12) from X-ray powder diffraction data

2003 ◽  
Vol 218 (1) ◽  
Author(s):  
L. S. Ivashkevich ◽  
A. S. Lyakhov ◽  
A. F. Selevich ◽  
A. I. Lesnikovich
Keyword(s):  
Crystal Structure ◽  
Ab Initio ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Structure Determination ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Ab Initio Structure

AbstractThe crystal structure of In

Analysis on Crystal Structure of 7Å-Halloysite

2011 ◽  
Vol 415-417 ◽  
pp. 2206-2214 ◽  
Author(s):  
Hua Li Zhang ◽  
Xin Rong Lei ◽  
Chun Jie Yan ◽  
Hong Quan Wang ◽  
Guo Qi Xiao ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Structure Determination ◽  
Structure Refinement ◽  
Crystal Structure Determination ◽  
Single Crystal Sample ◽  
Crystal Sample ◽  
X Ray ◽  
The Ideal

Precise crystal structure determination of the Halloysite is extremely challenging because Halloysite naturally occurs as small cylinders and the ideal single crystal sample is unavailable. The up-to-date ICSD does not have the cystal structure data of Halloysite. With the development of computer science and technologies, the X-ray powder diffraction technologies have been commonly used in the crystal structure determination. This paper attempts to obtain the refined crystal structure of Halloysite by using the X-ray powder diffraction, on the assumption that the Halloysite and Kaolinite have a similar cystal structure, that is, the 1:1 phyllosilicates structure. The structure refinement program Rietica 2010 is used in this paper.

Synthesis and crystal-structure determination of fibrillar methylammonium trimolybdate hydrate

2007 ◽  
Vol 22 (3) ◽  
pp. 241-245 ◽  
Author(s):  
B. Włodarczyk-Gajda ◽  
A. Rafalska-Łasocha ◽  
W. Łasocha
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Rietveld Method ◽  
Synthesis Method ◽  
Diffraction Method ◽  
Orthorhombic Space Group ◽  
Synthesis And Crystal Structure ◽  
X Ray ◽  
Novel Synthesis

A novel synthesis method of fibrillar trimolybdates with the use of Ag2Mo3O10∙2H2O as a precursor has been used successfully to synthesize methylammonium trimolybdate, (CH3NH3)2Mo3O10∙H2O. The crystal structure of this compound was determined by X-ray powder diffraction method and refined by the Rietveld method. The compound is orthorhombic, space group Pnma (62), with a=11.241(3), b=7.585(1), and c=15.516(4) Å. The redetermined crystal structure of the precursor and the structure of the title compound are compared and discussed.

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