Information card for entry 7710876

Structure parameters

• Chemical name: 2-100K
• Formula: C106 H111.47 B2 Cl6 Fe6 N34 O26
• Calculated formula: C106 H111.474 B2 Cl6 Fe6 N34 O26
• Title of publication: Mixed-valence {FeII2FeIII4} hexanuclear complexes with thermally induced Fe(III) spin crossover behavior
• Authors of publication: Jia, Shuwen; Fan, Lingyue; Zheng, Chun-Yang; Jin, Sai; Li, Dongfeng
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 25.057 ± 0.002 Å
• b: 22.1418 ± 0.0018 Å
• c: 24.2605 ± 0.0019 Å
• α: 90°
• β: 95.759 ± 0.001°
• γ: 90°
• Cell volume: 13392 ± 1.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No