The case of a Cd2Cu2 complex containing an apparently C3-symmetric ligand: Erroneous ligand-structure assignment by X-ray diffraction data analysis

Polyhedron ◽  
2007 ◽  
Vol 26 (6) ◽  
pp. 1191-1198 ◽  
Author(s):  
Pierre-Loic Saaidi ◽  
Erwann Jeanneau ◽  
Denis Bouchu ◽  
Jens Hasserodt
Keyword(s):  
Data Analysis ◽  
Diffraction Data ◽  
X Ray Diffraction ◽  
X Ray ◽  
Ligand Structure ◽  
Structure Assignment

scholarly journals AUSPEX: a graphical tool for X-ray diffraction data analysis

2017 ◽  
Vol 73 (9) ◽  
pp. 729-737 ◽  
Author(s):  
Andrea Thorn ◽  
James Parkhurst ◽  
Paul Emsley ◽  
Robert A. Nicholls ◽  
Melanie Vollmar ◽  
...  
Keyword(s):  
Data Analysis ◽  
Diffraction Data ◽  
Software Tool ◽  
Data Conversion ◽  
Data Sets ◽  
X Ray Diffraction ◽  
X Ray ◽  
Pixel Detectors ◽  
Graphical Tool ◽  
Data Acquisition And Processing

In this paper,AUSPEX, a new software tool for experimental X-ray data analysis, is presented. Exploring the behaviour of diffraction intensities and the associated estimated uncertainties facilitates the discovery of underlying problems and can help users to improve their data acquisition and processing in order to obtain better structural models. The program enables users to inspect the distribution of observed intensities (or amplitudes) against resolution as well as the associated estimated uncertainties (sigmas). It is demonstrated howAUSPEXcan be used to visually and automatically detect ice-ring artefacts in integrated X-ray diffraction data. Such artefacts can hamper structure determination, but may be difficult to identify from the raw diffraction images produced by modern pixel detectors. The analysis suggests that a significant portion of the data sets deposited in the PDB contain ice-ring artefacts. Furthermore, it is demonstrated how other problems in experimental X-ray data caused, for example, by scaling and data-conversion procedures can be detected byAUSPEX.

D-67 High-Resolution X-ray Diffraction Data Analysis From The Partly Relaxed Semiconductor Structures

2009 ◽  
Vol 24 (2) ◽  
pp. 171-171
Author(s):  
A. Ulyanenkov ◽  
A. Benediktovitch ◽  
I. Feranchuk ◽  
B. He ◽  
H. Ress
Keyword(s):  
Data Analysis ◽  
High Resolution ◽  
Diffraction Data ◽  
X Ray Diffraction ◽  
X Ray ◽  
Semiconductor Structures

Effect of Polyaniline on Structural and Optical Characteristics of Fe3O4 and TiO2 Nanoparticles

2020 ◽  
Vol 851 ◽  
pp. 9-15
Author(s):  
Ahmad Taufiq ◽  
M.Sofiyudin Nuroni ◽  
Nurul Hidayat ◽  
ST.Ulfawanti Intan Subadra ◽  
Sunaryono ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Fourier Transform ◽  
Infrared Spectroscopy ◽  
Data Analysis ◽  
Diffraction Data ◽  
Functional Group ◽  
Bandgap Energy ◽  
X Ray Diffraction ◽  
Visible Spectroscopy ◽  
X Ray

In this work, Fe3O4 nanoparticles (NPs) were synthesized using coprecipitation method and TiO2 NPs were synthesized using sonication method. Fe3O4/polyaniline and TiO2/polyaniline nanocomposites (NCs) were synthesized using polymerization methods. The samples were characterized by X-ray diffractometer, Fourier-transform infrared spectroscopy, and ultraviolet-visible spectroscopy. The results of X-ray diffraction data analysis presented that polyaniline decreased the crystallinity of Fe3O4 and TiO2 NPs. However, the crystal structure of Fe3O4 and TiO2 NPs did not change, which successively formed the cubic spinel and the tetragonal anatase phases. Furthermore, the functional groups of Ti-O-Ti and Fe-O were detected in the wavenumber ranges of 620-580 cm-1 and 410-520 cm-1, respectively. The presence of polyaniline was also detected by the emergence of a functional group of polyaniline which also showed that there was an interaction of Fe3O4 and TiO2 NPs with polyaniline. Meanwhile, the results of UV-Vis data analysis showed that the addition of polyaniline decreased the bandgap energy of Fe3O4 and TiO2 NPs significantly from 2.186 to 2.174 eV and from 3.374 to 3.320 eV, respectively.

scholarly journals Elucidating the Crystal Structure of dl-Arginine by Combined Powder X-ray Diffraction Data Analysis and Periodic DFT-D Calculations

2017 ◽  
Vol 18 (1) ◽  
pp. 42-46 ◽  
Author(s):  
Colan E. Hughes ◽  
Ines Boughdiri ◽  
Clément Bouakkaz ◽  
P. Andrew Williams ◽  
Kenneth D. M. Harris
Keyword(s):  
Crystal Structure ◽  
Data Analysis ◽  
Diffraction Data ◽  
X Ray Diffraction ◽  
X Ray ◽  
Periodic Dft

scholarly journals Three-dimensional grain mapping by x-ray diffraction contrast tomography and the use of Friedel pairs in diffraction data analysis

2009 ◽  
Vol 80 (3) ◽  
pp. 033905 ◽  
Author(s):  
W. Ludwig ◽  
P. Reischig ◽  
A. King ◽  
M. Herbig ◽  
E. M. Lauridsen ◽  
...  
Keyword(s):  
Data Analysis ◽  
Diffraction Data ◽  
Three Dimensional ◽  
X Ray Diffraction ◽  
X Ray ◽  
Diffraction Contrast

JCPDS—International Centre for Diffraction Data round robin study of silver behenate. A possible low-angle X-ray diffraction calibration standard

1995 ◽  
Vol 10 (2) ◽  
pp. 91-95 ◽  
Author(s):  
T. N. Blanton ◽  
T. C. Huang ◽  
H. Toraya ◽  
C. R. Hubbard ◽  
S. B. Robie ◽  
...  
Keyword(s):  
Data Analysis ◽  
Diffraction Data ◽  
Calculation Method ◽  
Internal Standard ◽  
Calibration Standard ◽  
X Ray Diffraction ◽  
X Ray ◽  
Data Collection And Analysis ◽  
Analysis Calculation ◽  
Singular Data

A task group of the JCPDS—International Center for Diffraction Data (ICDD) was established with the charge of investigating the use of silver behenate, CH3(CH2)20COO·Ag, as a possible low-angle calibration standard for powder diffraction applications. Utilizing several data collection and analysis techniques, long-period spacing (d001) values with a range of 58.219–58.480 Å were obtained. Using the same collected data and one data analysis refinement calculation method resulted in dm values with a range of 58.303–58.425 Å. Data collected using a silicon internal standard and the same singular data analysis calculation method provided d001 values with a range of 58.363–58.381 Å.

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