Structure Analysis of Molecular Compounds withZ′ = 2 Using Laboratory X-ray Powder Diffraction Data: 3-Phenylpropionic Acid and Its Derivatives

2011 ◽  
Vol 12 (1) ◽  
pp. 466-474 ◽  
Author(s):  
Uday Das ◽  
Basab Chattopadhyay ◽  
Monika Mukherjee ◽  
Alok K. Mukherjee
Keyword(s):  
Structure Analysis ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Powder Diffraction Data ◽  
Phenylpropionic Acid ◽  
X Ray ◽  
Molecular Compounds

Use of TALP with laboratory powder diffraction data from 2D detectors

2013 ◽  
Vol 28 (S2) ◽  
pp. S481-S490
Author(s):  
Oriol Vallcorba ◽  
Anna Crespi ◽  
Jordi Rius ◽  
Carles Miravitlles
Keyword(s):  
Organic Compounds ◽  
Structural Study ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Powder Pattern ◽  
Experimental Setup ◽  
Intensity Data ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Molecular Compounds

The viability of the direct-space strategy TALP (Vallcorba et al., 2012b) to solve crystal structures of molecular compounds from laboratory powder diffraction data is shown. The procedure exploits the accurate metric refined from a ‘Bragg-Brentano’ powder pattern to extract later the intensity data from a second ‘texture-free’ powder pattern with the DAJUST software (Vallcorba et al., 2012a). The experimental setup for collecting this second pattern consists of a circularly collimated X-ray beam and a 2D detector. The sample is placed between two thin Mylar® foils, which reduces or even eliminates preferred orientation. With the combination of the DAJUST and TALP software a preliminary but rigorous structural study of organic compounds can be carried out at the laboratory level. In addition, the time-consuming filling of capillaries with diameters thinner than 0.3mm is avoided.

scholarly journals A new approach for structure analysis of two-dimensional membrane protein crystals using X-ray powder diffraction data

2011 ◽  
Vol 20 (2) ◽  
pp. 457-464 ◽  
Author(s):  
R. A. Dilanian ◽  
C. Darmanin ◽  
J. N. Varghese ◽  
S. W. Wilkins ◽  
T. Oka ◽  
...  
Keyword(s):  
Membrane Protein ◽  
Structure Analysis ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Protein Crystals ◽  
Two Dimensional ◽  
Powder Diffraction Data ◽  
New Approach ◽  
X Ray

scholarly journals Structure analysis of two-dimensional membrane proteins using X-ray powder diffraction data

2011 ◽  
Vol 67 (a1) ◽  
pp. C591-C592
Author(s):  
R. A. Dilanian ◽  
C. Darmanin ◽  
J. N. Varghese ◽  
S. W. Wilkins ◽  
T. Oka ◽  
...  
Keyword(s):  
Membrane Proteins ◽  
Structure Analysis ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Two Dimensional ◽  
Powder Diffraction Data ◽  
X Ray

Solving a superstructure from two-wavelength x-ray powder diffraction data - a simulation

2003 ◽  
Vol 12 (3) ◽  
pp. 310-314
Author(s):  
Chen Jian-Rong ◽  
Gu Yuan-Xin ◽  
Fan Hai-Fu
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Powder Diffraction Data ◽  
X Ray

Crystallographic study of ternary ordered skutterudite IrGe1.5Se1.5

2010 ◽  
Vol 25 (3) ◽  
pp. 247-252 ◽  
Author(s):  
F. Laufek ◽  
J. Návrátil
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Rietveld Method ◽  
Crystallographic Data ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Crystallographic Study ◽  
Related Phase ◽  
The Ideal

The crystal structure of skutterudite-related phase IrGe1.5Se1.5 has been refined by the Rietveld method from laboratory X-ray powder diffraction data. Refined crystallographic data for IrGe1.5Se1.5 are a=12.0890(2) Å, c=14.8796(3) Å, V=1883.23(6) Å3, space group R3 (No. 148), Z=24, and Dc=8.87 g/cm3. Its crystal structure can be derived from the ideal skutterudite structure (CoAs3), where Se and Ge atoms are ordered in layers perpendicular to the [111] direction of the original skutterudite cell. Weak distortions of the anion and cation sublattices were also observed.

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