Information card for entry 1559159

Structure parameters

• Formula: C12.5 H12 Fe N10 O0.5 Pd
• Calculated formula: C12.5 H12 Fe N10 O0.375 Pd
• Title of publication: Reversible guest-induced gate-opening with multiplex spin crossover responses in two-dimensional Hofmann Clathrates
• Authors of publication: Turo-Cortés, Rubén; Bartual-Murgui, Carlos; Castells-Gil, Javier; Muñoz, Carmen; Martí-Gastaldo, Carlos; Real Cabezos, José Antonio A
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 14.9105 ± 0.0014 Å
• b: 32.0213 ± 0.0019 Å
• c: 7.161 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3419 ± 0.4 ų
• Cell temperature: 100 ± 0.14 K
• Ambient diffraction temperature: 100 ± 0.14 K
• Number of distinct elements: 6
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.1465
• Residual factor for significantly intense reflections: 0.1088
• Weighted residual factors for significantly intense reflections: 0.2488
• Weighted residual factors for all reflections included in the refinement: 0.2765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No