Information card for entry 1560106

Structure parameters

• Chemical name: Methylammonium nickel hexathiocyanatobismuthate
• Formula: C7 Bi N7 Ni S6
• Calculated formula: C7 Bi N7 Ni S6
• Title of publication: Controlling multiple orderings in metal thiocyanate molecular perovskites Ax{Ni[Bi(SCN)6]}
• Authors of publication: Lee, Jie Yie; Ling, Sanliang; Argent, Stephen P.; Senn, Mark S.; Cañadillas-Delgado, Laura; Cliffe, Matthew J.
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 3516 - 3525
• a: 12.216 ± 0.0001 Å
• b: 36.8375 ± 0.0004 Å
• c: 24.5263 ± 0.0003 Å
• α: 90°
• β: 90.224 ± 0.001°
• γ: 90°
• Cell volume: 11036.9 ± 0.2 ų
• Cell temperature: 120 ± 0.2 K
• Ambient diffraction temperature: 120 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No