Information card for entry 1559589

Structure parameters

• Mineral name: DJV-444-desolv
• Formula: C16 H8 Au2 Fe N6
• Calculated formula: C16 H8 Au2 Fe N6
• Title of publication: Guest induced reversible on-off switching of elastic frustration in a 3D spin crossover coordination polymer with room temperature hysteretic behaviour.
• Authors of publication: Piñeiro-López, Lucía; Valverde-Muñoz, Francisco-Javier; Trzop, Elzbieta; Muñoz, M Carmen; Seredyuk, Maksym; Castells-Gil, Javier; da Silva, Iván; Martí-Gastaldo, Carlos; Collet, Eric; Real, José Antonio
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 1317 - 1326
• a: 12.0682 ± 0.0004 Å
• b: 16.9687 ± 0.0004 Å
• c: 11.4632 ± 0.0003 Å
• α: 90°
• β: 94.888 ± 0.004°
• γ: 90°
• Cell volume: 2338.92 ± 0.11 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 1.72335
• Goodness-of-fit parameter for all reflections: 2.06458
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.5406 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No