title: Complete crystal structure of decafluorocyclohex-1-ene at 4.2 K from original neutron diffraction data.
abstract: The crystal structure model of decafluorocyclohex-1-ene at 4.2 K derived from simulated powder diffraction data and solid-state energy minimization [Smrčok 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.
authors.affiliation: Institute of Chemistry and Chemical Technology, Academgorodok 50-24, Krasnoyarsk 660036, Russian Federation.
authors.forename: Leonid A
authors.initials: LA
authors.lastname: Solovyov
authors.affiliation: Kirensky Institute of Physics, Krasnoyarsk 660036, Russian Federation.
authors.forename: Alexandr S
authors.initials: AS
authors.lastname: Fedorov
authors.affiliation: Siberian Federal University, Krasnoyarsk 660041, Russian Federation.
authors.forename: Aleksandr A
authors.initials: AA
authors.lastname: Kuzubov
keywords: derivative difference minimization; disorder; neutron powder diffraction; solid-state energy minimization