Information card for entry 7700224

Structure parameters

• Chemical name: P21onc
• Formula: C138.5 H111.75 B8 F32 Fe4 N32 S12
• Calculated formula: C126 H93 B7 F28 Fe4 N27 S12
• Title of publication: A mixed-spin spin-crossover thiozolylimine [Fe₄L₆]⁸⁺ cage.
• Authors of publication: Li, Li; Craze, Alexander R.; Mustonen, Outi; Zenno, Hikaru; Whittaker, Jacob J.; Hayami, Shinya; Lindoy, Leonard F.; Marjo, Christopher E.; Clegg, Jack K.; Aldrich-Wright, Janice R; Li, Feng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 27
• Pages of publication: 9935 - 9938
• a: 34.2 ± 0.007 Å
• b: 29.75 ± 0.006 Å
• c: 30.06 ± 0.006 Å
• α: 90°
• β: 94.5 ± 0.03°
• γ: 90°
• Cell volume: 30490 ± 11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1847
• Residual factor for significantly intense reflections: 0.111
• Weighted residual factors for significantly intense reflections: 0.2711
• Weighted residual factors for all reflections included in the refinement: 0.3242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.7108 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No