scholarly journals Ab InitioDetermination of the Novel Perovskite-Related Structure of La7Mo7O30from Powder Diffraction

1999 ◽  
Vol 142 (1) ◽  
pp. 228-235 ◽  
Author(s):  
F Goutenoire ◽  
R Retoux ◽  
E Suard ◽  
P Lacorre
Keyword(s):  
Powder Diffraction ◽  
Related Structure ◽  
The Novel

Clarithromycin form I determined by synchrotron X-ray powder diffraction

2012 ◽  
Vol 68 (2) ◽  
pp. o41-o44 ◽  
Author(s):  
Shuji Noguchi ◽  
Keiko Miura ◽  
Sadahiro Fujiki ◽  
Yasunori Iwao ◽  
Shigeru Itai
Keyword(s):  
Powder Diffraction ◽  
Crystal Packing ◽  
Diffraction Method ◽  
Molecular Replacement ◽  
The Novel ◽  
Intermolecular Hydrogen Bonds ◽  
Rietveld Refinements ◽  
Replacement Method ◽  
Metastable Form ◽  
Molecular Replacement Method

The structure of the metastable form I polymorph of the macrolide antibiotic clarithromycin, C38H69NO13, was determined by a powder diffraction method using synchrotron radiation. The space group of form I isP21212. The initial model was determined by a molecular replacement method using the structure of clarithromycin form 0 as a search model, and the final structure was obtained through Rietveld refinements. In the form I crystal structure, the clarithromycin molecules are aligned parallel along theaaxis in a head-to-tail manner with intermolecular hydrogen bonds between the hydroxy O atoms. The dimethylamine groups of the clarithromycin molecule interdigitate between neighbouring head-to-tail clarithromycin alignments. The novel crystal packing found in form I provides a mechanism that describes the transformation of form 0 to form I.

Crystal and Molecular Structure of 7-Diethylamino-[1′,3′,3′-trimethyl-4-((1,3,3-trimethyl-1,3-dihydro-2H-indole-2-ylidene)methyl)-1′,3,3′,4-tetrahydrospiro[chromene-2,2′-indole]]: A Dicondensation Product From the Reaction of 4-Diethylaminosalicylaldehyde with Fischer's Base

2012 ◽  
Vol 65 (7) ◽  
pp. 779 ◽  
Author(s):  
Mohamed Ashraf ◽  
Graeme J. Gainsford ◽  
Andrew J. Kay
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Diffraction Data ◽  
Crystal And Molecular Structure ◽  
Atomic Resolution ◽  
Related Structure ◽  
The Novel ◽  
Data Comparison ◽  
Molecular Features

The novel molecule, 7-diethylamino-[1′,3′,3′-trimethyl-4-((1,3,3-trimethyl-1,3-dihydro-2H-indole-2-ylidene)methyl)-1′,3,3′,4-tetrahydrospiro[chromene-2,2′-indole]], was isolated as the product from the condensation of diethylaminosalicylaldehyde with two equivalents of Fischer’s base and its crystal structure determined, initially using MoKα radiation. The diffraction data at higher theta angles (d < 0.9 Å) was notably weak so a further dataset was collected using CuKα to determine the cause. Although a different crystal batch and larger crystal was used and a better dataset obtained (with significantly improved atomic resolution) the comparison shows that the essential molecular features and weak intermolecular binding are duplicated in the refinement with the latter data. Comparison is made with a closely related structure. Consistent with observations for this related structure it is proposed that the product is formed through the interception of an intermediate carbinol by Fischer’s base.

Structure analysis of the novel microporous aluminophosphate IST-1 using synchrotron powder diffraction data and HETCOR MAS NMR

2003 ◽  
Vol 65 (1) ◽  
pp. 43-57 ◽  
Author(s):  
José Luis Jordá ◽  
Lynne B. McCusker ◽  
Christian Baerlocher ◽  
Cláudia M. Morais ◽  
João Rocha ◽  
...  
Keyword(s):  
Structure Analysis ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Mas Nmr ◽  
The Novel ◽  
Powder Diffraction Data ◽  
Synchrotron Powder Diffraction

Structure of the novel ternary hydrides Li4 Tt 2D (Tt = Si and Ge)

2007 ◽  
Vol 63 (1) ◽  
pp. 63-68 ◽  
Author(s):  
Hui Wu ◽  
Michael R. Hartman ◽  
Terrence J. Udovic ◽  
John J. Rush ◽  
Wei Zhou ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Direct Methods ◽  
Neutron Powder Diffraction ◽  
The Novel ◽  
Powder Diffraction Data ◽  
Hydrogen Atoms ◽  
Neutron Powder Diffraction Data ◽  
Orthorhombic Cell

The crystal structures of newly discovered Li4Ge2D and Li4Si2D ternary phases were solved by direct methods using neutron powder diffraction data. Both structures can be described using a Cmmm orthorhombic cell with all hydrogen atoms occupying Li6-octahedral interstices. The overall crystal structure and the geometry of these interstices are compared with those of other related phases, and the stabilization of this novel class of ternary hydrides is discussed.

X-ray powder diffraction data of the novel copper and iron complexes as models for the active site in metalloproteins

2003 ◽  
Vol 18 (2) ◽  
pp. 144-146
Author(s):  
V. G. Vlasenko ◽  
A. T. Shuvaev ◽  
V. A. Shuvaeva ◽  
A. I. Uraev
Keyword(s):  
Powder Diffraction ◽  
Active Site ◽  
The Novel ◽  
Powder Diffraction Data ◽  
Iron Chelates ◽  
Triclinic Space Group ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Monoclinic Cell

Two novel copper and iron chelates have been studied by powder diffraction. The cell parameters for triclinic (space group P 1 (2)) C25H21CuN3SO4 are a=9.636(2) Å; b=11.014(1) Å; c=11.233(3) Å; α=83.55(2); β=82.45(6); γ=76.36(2); Z=2; Dx=1.456 g cm−3. The monoclinic cell parameters (space group P 21/c (14)) for C40H30Cl4Fe2N8S2 are a=11.464(8) Å; b=17.462(1) Å; c=20.550(6) Å; β=103.534(1); Z=2; Dx=1.356 g cm−3.

The novel stairs-like layered compound Co5(OH)6(H2O)2[SO3]2

2017 ◽  
Vol 232 (5) ◽  
pp. 349-355
Author(s):  
Hamdi Ben Yahia ◽  
Masahiro Shikano ◽  
Maxim Avdeev ◽  
Ilias Belharouak
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Powder Diffraction ◽  
Neutron Powder Diffraction ◽  
Layered Compound ◽  
The Novel ◽  
Powder Diffraction Data ◽  
Hydrothermal Route ◽  
X Ray ◽  
Neutron Powder Diffraction Data

AbstractThe new compound Co5(OH)6(H2O)2[SO3]2 was synthesized by a hydrothermal route and its crystal structure was determined from the combination of single crystal X-ray- and neutron powder-diffraction data. Co5(OH)6(H2O)2[SO3]2 crystallizes with the space group P21/c, a=7.0229(19) Å, b=5.4722(15) Å, c=15.833(4), β=106.34(1)°, V=583.9(3) Å3 and Z=4. The crystal structure consists of a 2D-framework of cobalt octahedra sharing corners and edges and giving rise to a stairs-like layers, interconnected through O–H···O–S4+ hydrogen bonds.

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