Information card for entry 1560109

Structure parameters

• Chemical name: triguanidinium hexanickel(II) pentahexathiocyanatobismuthate
• Formula: C0.92 Bi0.15 N1.25 Ni0.17 S0.86
• Calculated formula: C0.924333 Bi0.15 N1.25 Ni0.166667 S0.86
• 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: 12.12528 ± 0.00002 Å
• b: 12.12528 ± 0.00002 Å
• c: 12.12528 ± 0.00002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1782.69 ± 0.005 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 201
• Hermann-Mauguin space group symbol: P n -3 :2
• Hall space group symbol: -P 2ab 2bc 3
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No