Crystal structures of rhodanine compounds of nickel(II) that contain ring-forming amines

Shvelashvili, A. E.; Porai-Koshits, M. A.; Kvitashvili, A. I.; Shchedrin, B. M.; Tavberidze, M. G.

doi:10.1007/bf00746577

Cited by 2 publications

(6 citation statements)

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Section: Resultsmentioning

confidence: 90%

“…2 was first reported by Shvelashvili et al 15 (refcode ETAICN) and later by Hursthouse et al 16 (refcode ETAICN01). We fully agree with the earlier authors 15,16 The only shorter and presumably stronger H-bond is subtended by the hydroxy oxygen and the sulfur (O-H•••S: 3.2 Å). The very proton involved in this interaction provided an unintentional first test for our dispersion-corrected DFT calculations because the first structural characterization of 2 15 (refcode ETAICN) did not comprise any H-atom coordinates.…”

Section: Resultsmentioning

confidence: 90%

Section: Resultsmentioning

confidence: 90%

“…2 was first reported by Shvelashvili et al 15 (refcode ETAICN) and later by Hursthouse et al 16 (refcode ETAICN01). We fully agree with the earlier authors 15,16 as far as spacegroup symmetry and non-hydrogen positions are concerned. The central Ni cation, located at Wyckoff position 2b (½, ½, ½) in space group P21/c, is coordinated octahedrally.…”

Section: Resultsmentioning

confidence: 90%

“…The only shorter and presumably stronger H-bond is subtended by the hydroxy oxygen and the sulfur (O-H•••S: 3.2 Å). The very proton involved in this interaction provided an unintentional first test for our dispersion-corrected DFT calculations because the first structural characterization of 2 15 (refcode ETAICN) did not comprise any H-atom coordinates. 15 In contrast, ETAICN01 by Hursthouse et al 16 gave coordinates for all but the hydroxy H atom.…”

Section: Resultsmentioning

confidence: 99%

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A New Tool for Validating Theoretically Derived Anisotropic Displacement Parameters with Experiment: Directionality of Prolate Displacement Ellipsoids

Mroz¹,

George²,

Kremer³

et al. 2019

Preprint

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X-ray diffraction on crystalline solids provides the electron density in the unit cell, typically interpreted as atom types, fractional coordinates, and anisotropic displacement parameters (ADPs). Given the chemical composition, not only coordinates but also ADPs can be obtained from first-principles calculations. In order to validate the latter, we suggest comparing the direction of the maximum main axes for sufficiently anisotropic theoretical and experimental ellipsoids, in addition to their scalar properties. This new criterion provides additional insight: while the amplitude of motion is generally underestimated by the computationally inexpensive harmonic approximation, the relative orientation may still be in good agreement with the experimental findings. This approach can complement the already established scatter plot of main-axes components and the similarity index, and it is also chemically intuitive by giving a direct picture of the relative orientation of the ellipsoids.<br>

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