Information card for entry 1557770

Structure parameters

• Chemical name: manganese hexathiocyanatobismuthate thiocyanate heptahydrate
• Formula: C7 H14 Bi Mn2 N7 O7 S7
• Calculated formula: C7 H14 Bi Mn2 N7 O7 S7
• Title of publication: The structures of ordered defects in thiocyanate analogues of Prussian Blue
• Authors of publication: Cliffe, Matthew J.; Keyzer, Evan N.; Bond, Andrew D.; Astle, Maxwell A.; Grey, Clare P.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 17
• Pages of publication: 4430 - 4438
• a: 8.3698 ± 0.0003 Å
• b: 26.0037 ± 0.0009 Å
• c: 12.2466 ± 0.0004 Å
• α: 90°
• β: 91.208 ± 0.002°
• γ: 90°
• Cell volume: 2664.83 ± 0.16 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0913
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No