Information card for entry 7112347

Structure parameters

• Formula: C184 H162 B8 F32 Fe4 N62 O12
• Calculated formula: C184 H162 B8 F32 Fe4 N62 O12
• Title of publication: A face-capped [Fe~4~L~4~]^8+^ spin crossover tetrahedral cage.
• Authors of publication: Ferguson, Alan; Squire, Marie A.; Siretanu, Diana; Mitcov, Dmitri; Mathonière, Corine; Clérac, Rodolphe; Kruger, Paul E.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 16
• Pages of publication: 1597 - 1599
• a: 46.2462 ± 0.0008 Å
• b: 15.5937 ± 0.0003 Å
• c: 37.854 ± 0.003 Å
• α: 90°
• β: 123.814 ± 0.009°
• γ: 90°
• Cell volume: 22681 ± 3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 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: 0.1571
• Residual factor for significantly intense reflections: 0.1416
• Weighted residual factors for significantly intense reflections: 0.4086
• Weighted residual factors for all reflections included in the refinement: 0.4335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.6
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Duplicate of: 7108858
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No