Information card for entry 1559590

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: 10.2342 ± 0.0007 Å
• b: 11.269 ± 0.0008 Å
• c: 10.2384 ± 0.0007 Å
• α: 90 ± 0.006°
• β: 92.665 ± 0.005°
• γ: 90 ± 0.006°
• Cell volume: 1179.51 ± 0.14 ų
• Cell temperature: 206 K
• Ambient diffraction temperature: 206 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.1618
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for significantly intense reflections: 1.55
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No