Information card for entry 7218673

Structure parameters

• Common name: bis(ethylenedithio)tetrathiafulvalenium_tetrabromomanganate (II)_chlorobenzene_(4/1/1)
• Formula: C46 H37 Br4 Cl Mn S32
• Calculated formula: C46 H37 Br4 Cl Mn S32
• Title of publication: Phase transitions in θ-(ET)4MnBr4(C6H6−nCln) (n = 1, 2) driven by ordering in anion and/or cation layers
• Authors of publication: Zhilyaeva, Elena I.; Shilov, Gennadii V.; Torunova, Svetlana A.; Flakina, Alexandra M.; Lyubovskii, Rustem B.; Pesotskii, Sergey I.; Aldoshin, Sergey M.; Lyubovskaya, Rimma N.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 43
• Pages of publication: 10103
• a: 9.5178 ± 0.0009 Å
• b: 74.375 ± 0.005 Å
• c: 9.7697 ± 0.0011 Å
• α: 90°
• β: 90.326 ± 0.01°
• γ: 90°
• Cell volume: 6915.7 ± 1.1 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1534
• Residual factor for significantly intense reflections: 0.1108
• Weighted residual factors for significantly intense reflections: 0.276
• Weighted residual factors for all reflections included in the refinement: 0.3274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No