Information card for entry 1559593

Structure parameters

• Formula: C22 H13 Au2 Fe N7 O2
• Calculated formula: C22 H13 Au2 Fe N7 O2
• 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: 14.1982 ± 0.0002 Å
• b: 22.6765 ± 0.0003 Å
• c: 14.9567 ± 0.0002 Å
• α: 90°
• β: 90.0258 ± 0.0013°
• γ: 90°
• Cell volume: 4815.54 ± 0.11 ų
• Cell temperature: 228 K
• Ambient diffraction temperature: 228 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No