Ab initio structural determination of 2-(2-pyridyl)imino-N-(2-thiazolin-2-yl)thiazolidine from powder diffraction data

González-Méndez, L.M.; Cumbrera, F.L.; Garcı́a-Cuesta, M.C.; Sánchez-Bajo, F.; Ortiz, Ángel L.; Híges-Rolando, F.J.; Luna‐Giles, F.

doi:10.1016/j.matlet.2003.06.014

Cited by 8 publications

(2 citation statements)

References 11 publications

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“…This program requires very simple input (space group, lattice constants and approximate composition) and works with the raw diffraction pattern (including background and K␣ 2 component). Extraction of the so-called integrated intensities is not necessary because the comparison between the observed and calculated data is performed on the basis of the whole diffraction profile [15]. This program is very useful especially if one knows the building blocks creating crystal structure.…”

Section: Resultsmentioning

confidence: 99%

Low temperature crystal structure of [Cr(NH3)6](BF4)3

Górska

Hetmańczyk

Łasocha

et al. 2007

Journal of Alloys and Compounds

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Section: Resultsmentioning

confidence: 99%

Low temperature crystal structure of [Cr(NH3)6](BF4)3

Górska

Hetmańczyk

Łasocha

et al. 2007

Journal of Alloys and Compounds

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“…A first approximation to the crystal structure was obtained by Monte Carlo methods, using the parallel tempering algorithm implemented in the FOX software package (Favre-Nicolin & Cerný, 2000). This package allows one to work in the Z-matrix formalism, which is especially useful for molecules of relative complexity ( Barros-García et al, 2005;García-Cuesta et al, 2004;Gonzá lez-Mé ndez et al, 2004). In this formalism the geometry of the molecules is described by the bond distances, the bond angles and the dihedral angles.…”

Section: Spectroscopic and Thermogravimetric Studiesmentioning

confidence: 99%

Structure determination of di-μ-hydroxo-bis[(2-(2-pyridyl)phenyl-κ² N,C ¹)palladium(II)] by X-ray powder diffractometry

Pérez

Serrano

Galiana

et al. 2007

Acta Crystallogr Sect B

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The title compound was synthesized in the form of a powder, and was studied by elemental analysis, IR spectroscopy, thermogravimetry and mass spectroscopy. Its crystal structure was then determined by X-ray powder diffractometry, using X-ray diffraction data collected in the reflection Bragg-Brentano geometry. The methodology followed in the present study to resolve the crystal structure consisted of peak indexing, then the use of the Monte-Carlo/parallel tempering search algorithm, and finally Rietveld refinement coupled with difference-Fourier synthesis. We found that the crystals are composed of monoclinic unit cells, with 1.5 molecules in the asymmetric unit and therefore six molecules per unit cell. In addition, we concluded that the complexes adopt a planar conformation, forming trimers created by groups of parallel molecules.

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Structural Studies of β‐Cyclodextrin and Permethylated β‐Cyclodextrin Inclusion Compounds of Cyclopentadienyl Metal Carbonyl Complexes

et al. 2006

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[CpM(CO) n Cl] complexes with M = Fe (n = 2) and Mo (n = 3) have been immobilised in plain β-cyclodextrin (β-CD) and permethylated β-CD (TRIMEB) by methods tailored according to the stabilities and solubilities of the individual components. Four adducts were obtained with a 1:1 host/guest stoichiometry. The compounds were studied by powder X-ray diffraction (XRD), thermogravimetric analysis (TGA), 13 C{ 1 H} CP/MAS NMR and FTIR spectroscopy. A comparison of the experimental powder XRD data for the TRIMEB/[CpMo-(CO) 3 Cl] inclusion compound with reference patterns re-

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Ab initio structural determination of 2-(2-pyridyl)imino-N-(2-thiazolin-2-yl)thiazolidine from powder diffraction data

Cited by 8 publications

References 11 publications

Low temperature crystal structure of [Cr(NH3)6](BF4)3

Low temperature crystal structure of [Cr(NH3)6](BF4)3

Structure determination of di-μ-hydroxo-bis[(2-(2-pyridyl)phenyl-κ² N,C ¹)palladium(II)] by X-ray powder diffractometry

Structural Studies of β‐Cyclodextrin and Permethylated β‐Cyclodextrin Inclusion Compounds of Cyclopentadienyl Metal Carbonyl Complexes

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Ab initio structural determination of 2-(2-pyridyl)imino-N-(2-thiazolin-2-yl)thiazolidine from powder diffraction data

Cited by 8 publications

References 11 publications

Low temperature crystal structure of [Cr(NH3)6](BF4)3

Low temperature crystal structure of [Cr(NH3)6](BF4)3

Structure determination of di-μ-hydroxo-bis[(2-(2-pyridyl)phenyl-κ2 N,C 1)palladium(II)] by X-ray powder diffractometry

Structural Studies of β‐Cyclodextrin and Permethylated β‐Cyclodextrin Inclusion Compounds of Cyclopentadienyl Metal Carbonyl Complexes

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Structure determination of di-μ-hydroxo-bis[(2-(2-pyridyl)phenyl-κ² N,C ¹)palladium(II)] by X-ray powder diffractometry