Information card for entry 7132882

Structure parameters

• Formula: C83 H118 Fe2 N16 O15
• Calculated formula: C51 H32 Fe2 N10 O
• Title of publication: Cyanometallic charge engineering in spin crossover metal-organic frameworks.
• Authors of publication: Lyu, Bang-Heng; Xie, Kai-Ping; Cui, Wen; Chen, Yan-Cong; Chen, Guan-Xi; Wu, Si-Guo; Tong, Ming-Liang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 32
• Pages of publication: 4318 - 4321
• a: 19.818 ± 0.002 Å
• b: 29.05 ± 0.003 Å
• c: 16.4847 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9490.5 ± 1.7 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 65
• Hermann-Mauguin space group symbol: C m m m
• Hall space group symbol: -C 2 2
• Residual factor for all reflections: 0.1093
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.2378
• Weighted residual factors for all reflections included in the refinement: 0.2545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No