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A grid search procedure of positioning a known molecule in an unknown crystal structure with the use of powder diffraction data

Published/Copyright: July 28, 2010
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Zeitschrift für Kristallographie - Crystalline Materials
From the journal Zeitschrift für Kristallographie - Crystalline Materials Volume 213 Issue 1

Abstract

An efficient grid search procedure successfully applied to the solution of three unknown molecular structures from X-ray and neutron powder diffraction data is presented.

Published Online: 2010-7-28
Published in Print: 1998-1-1

© 2015 Oldenbourg Wissenschaftsverlag GmbH, Rosenheimer Str. 145, 81671 München

Articles in the same Issue

  1. A grid search procedure of positioning a known molecule in an unknown crystal structure with the use of powder diffraction data
  2. On the indexing of 3T mica polytype
  3. Symmetry analysis and the atomic distortions of the phase transitions in CsZnPO4
  4. The magnetic structure of braunite Mn2+Mn3+6O8/SiO4
  5. Amplitude sine modulated magnetic structures of DyPtGe2
  6. Crystal structures of di-tin-hexa(seleno)hypodiphosphate, Sn2P2Se6, in the ferroelectric and paraelectric phase
  7. Structure investigations of Tl(I)-arsenates(V): Tl3(AsO4), Tl2Cu(I)(AsO4) and TlCu(II)2(AsO4)(AsO3OH)
  8. Pulverdiffraktometrische Untersuchungen am System Sr3−xCaxAl2O6 sowie Einkristallstrukturanalysen für die Fälle x = 1,395(8), 1,62(1) und 2,12(1)
  9. anti-3,7-Bis(methylbenzyl)-3,7-diaza-10-oxa[3.3.3]-propellanium diiodide monohydrate, C24H34I2N2O2 (1) and 3-benzyl-7,10-bis(methylbenzyl)-3,7,10-triaza[3.3.3]-propellanium diiodide · 0.5 CH3CN · 0.72 H2O, C32H42.9I2N3.5O0.72 (2). Moieties based on I−…H2O…I− interactions
  10. The crystal and molecular structures of R2Sn(O2CR1)Cl: R = Me, tBu and Ph; −O2CR1 = o-(2-hydroxy-5-methylphenylazo)benzoate
  11. Crystal structure of a benzene solvate of N-(4-methoxycarbonylphenylOoxycarbonylaziridino-[2′,3′: 1,2]-[60]fullerene
https://doi.org/10.1524/zkri.1998.213.1.1

Articles in the same Issue

  1. A grid search procedure of positioning a known molecule in an unknown crystal structure with the use of powder diffraction data
  2. On the indexing of 3T mica polytype
  3. Symmetry analysis and the atomic distortions of the phase transitions in CsZnPO4
  4. The magnetic structure of braunite Mn2+Mn3+6O8/SiO4
  5. Amplitude sine modulated magnetic structures of DyPtGe2
  6. Crystal structures of di-tin-hexa(seleno)hypodiphosphate, Sn2P2Se6, in the ferroelectric and paraelectric phase
  7. Structure investigations of Tl(I)-arsenates(V): Tl3(AsO4), Tl2Cu(I)(AsO4) and TlCu(II)2(AsO4)(AsO3OH)
  8. Pulverdiffraktometrische Untersuchungen am System Sr3−xCaxAl2O6 sowie Einkristallstrukturanalysen für die Fälle x = 1,395(8), 1,62(1) und 2,12(1)
  9. anti-3,7-Bis(methylbenzyl)-3,7-diaza-10-oxa[3.3.3]-propellanium diiodide monohydrate, C24H34I2N2O2 (1) and 3-benzyl-7,10-bis(methylbenzyl)-3,7,10-triaza[3.3.3]-propellanium diiodide · 0.5 CH3CN · 0.72 H2O, C32H42.9I2N3.5O0.72 (2). Moieties based on I−…H2O…I− interactions
  10. The crystal and molecular structures of R2Sn(O2CR1)Cl: R = Me, tBu and Ph; −O2CR1 = o-(2-hydroxy-5-methylphenylazo)benzoate
  11. Crystal structure of a benzene solvate of N-(4-methoxycarbonylphenylOoxycarbonylaziridino-[2′,3′: 1,2]-[60]fullerene
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