Information card for entry 1560103

Structure parameters

• Chemical name: Ammonium nickel hexathiocyanatobismuthate
• Formula: C4 H2.67 Bi0.67 N4.67 Ni0.67 S4
• Calculated formula: C4 H2.66667 Bi0.666667 N4.66667 Ni0.666667 S4
• 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: 8.441 ± 0.0001 Å
• b: 8.6899 ± 0.0001 Å
• c: 11.8177 ± 0.0002 Å
• α: 97.574 ± 0.001°
• β: 92.137 ± 0.001°
• γ: 91.817 ± 0.001°
• Cell volume: 858.1 ± 0.02 ų
• Cell temperature: 20 ± 2 K
• Ambient diffraction temperature: 20 ± 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: 0.046
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.94558 Å
• Diffraction radiation type: neutrons
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No