Information card for entry 1560107

Structure parameters

• Chemical name: ammonium nickel hexathiocyanatobismuthate
• Formula: C6 H4 Bi N7 Ni S6
• Calculated formula: C6 H4 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: 8.4699 ± 0.0002 Å
• b: 8.6913 ± 0.0002 Å
• c: 11.9058 ± 0.0003 Å
• α: 97.187 ± 0.002°
• β: 91.149 ± 0.002°
• γ: 91.61 ± 0.002°
• Cell volume: 868.96 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0233
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No