Information card for entry 7218671

Structure parameters

• Common name: bis(ethylenedithio)tetrathiafulvalenium_tetrabromomanganate(II)_dichlorobenzene_(4/1/1)
• Formula: C46 H36 Br4 Cl2 Mn S32
• Calculated formula: C46 H36 Br4 Cl2 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: 9.401 ± 0.004 Å
• b: 9.981 ± 0.004 Å
• c: 74.39 ± 0.04 Å
• α: 91.03 ± 0.04°
• β: 89.57 ± 0.04°
• γ: 89.71 ± 0.04°
• Cell volume: 6979 ± 6 ų
• Cell temperature: 260 ± 2 K
• Ambient diffraction temperature: 260 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: I -1
• Hall space group symbol: -P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)
• Residual factor for all reflections: 0.2171
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No