Information card for entry 7709729

Structure parameters

• Formula: C68 H68 B2 Fe4 N26 O2 P2 S2
• Calculated formula: C68 H68 B2 Fe4 N26 O2 P2 S2
• Title of publication: Manipulating the spin crossover behaviour in a series of cyanide-bridged {FeIII2FeII2} molecular squares through NCE- co-ligands
• Authors of publication: You, Maolin; Nguyen, Giang Truong; Shao, Dong; Wang, Te; Chang, Xiaoyong; Ungur, Liviu; Zhang, Yuan-Zhu
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 28.476 ± 0.003 Å
• b: 47.057 ± 0.004 Å
• c: 13.3974 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17952 ± 3 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 K
• Number of distinct elements: 8
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No