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First- and second-order thermal diffuse scattering (TDS) intensity in molecular crystals: influence on crystal structure parameters (1985)

Criado, A. ; Conde, A. ; Márquez, R.

[S.l.] : International Union of Crystallography (IUCr)

Acta crystallographica 41 (1985), S. 491-494

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ISSN: 1600-5724

Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001

Topics: Chemistry and Pharmacology , Geosciences , Physics

Notes: First- and second-order thermal diffuse scattering (TDS) intensities are calculated in the long-wave approximation allowing for dispersion (LWD) in monoclinic phenothiazine from polarization vectors and lattice-mode frequencies obtained from lattice dynamical calculations within the harmonic approximation and the external Born-von Kármán formalism using an atom-atom potential function in the form V(r) = -A/r6 + B exp (-Cr). The influence of first- and second-order TDS intensity on electronic density maps is analysed and compared. Least-squares refinements of positional and thermal parameters are carried out in different ranges of sin θ/λ taking into account both first- and second-order TDS contributions and the results are discussed.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1107/S0108767385001040

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