Information card for entry 4003292

Structure parameters

• Common name: (DIETSe)2FeBr4
• Formula: C16 H8 Br4 Fe I4 S4 Se8
• Calculated formula: C16 Br4 Fe I4 S4 Se8
• Title of publication: Use of Halogen Bonding in a Molecular Solid Solution to Simultaneously Control Spin and Charge
• Authors of publication: Kawaguchi, Genta; Maesato, Mitsuhiko; Komatsu, Tokutaro; Imakubo, Tatsuro; Kiswandhi, Andhika; Graf, David; Kitagawa, Hiroshi
• Journal of publication: Chemistry of Materials
• Year of publication: 2016
• Journal volume: 28
• Journal issue: 20
• Pages of publication: 7276
• a: 7.343 ± 0.002 Å
• b: 36.61 ± 0.011 Å
• c: 13.592 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3653.9 ± 1.8 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 7
• Space group number: 72
• Hermann-Mauguin space group symbol: I b a m
• Hall space group symbol: -I 2 2c
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No