Сибирский федеральный университет

Тип публикации: статья из журнала

Год издания: 2014

Идентификатор DOI: 10.1107/S2052520613031028

Ключевые слова: derivative difference minimization, disorder, neutron powder diffraction, solid-state energy minimization, Crystal structure, Crystallography, Engineering, Industrial engineering, Materials, Molecular biology, Derivative difference minimizations, Difference density, Difference method, Energy minimization, Neutron diffraction data, Neutron powders, Powder diffraction, Computer simulation

Аннотация: The crystal structure model of decafluorocyclohex-1-ene at 4.2 K derived from simulated powder diffraction data and solid-state energy minimization [Smrcok et al. (2013). Acta Cryst. B69, 395-404] is found to be incomplete. In this study it is completed by an additional alternative molecular orientation revealed from the difference density analysis and direct space search. The structure is refined by the derivative difference method in the rigid-body approximation leading to perfect agreement between observed and calculated neutron powder patterns.

Журнал: ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS

Выпуск журнала: Vol. 70, Part2

Номера страниц: 395-397

ISSN журнала: 01087681

Место издания: HOBOKEN

Издатель: WILEY-BLACKWELL

• Solovyov L.A. (Institute of Chemistry and Chemical Technology)
• Fedorov A.S. (Krasnoyarsk Railway Transport Institute)
• Kuzubov A.A. (Siberian Federal University)

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