Information card for entry 7032102

Structure parameters

• Formula: C460.34 H391.51 F96 Fe8 N110.17 O94.5 S32
• Calculated formula: C389.333 H278 F84 Fe8 N74.6667 O80 S28
• Title of publication: Variation of guest selectivity within [Fe4L4](8+) tetrahedral cages through subtle modification of the face-capping ligand.
• Authors of publication: Ferguson, Alan; Staniland, Robert W.; Fitchett, Christopher M.; Squire, Marie A.; Williamson, Bryce E.; Kruger, Paul E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 39
• Pages of publication: 14550 - 14553
• a: 44.5214 ± 0.0009 Å
• b: 27.5022 ± 0.0003 Å
• c: 46.4109 ± 0.0009 Å
• α: 90°
• β: 113.394 ± 0.002°
• γ: 90°
• Cell volume: 52155.8 ± 1.8 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 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: 0.1963
• Residual factor for significantly intense reflections: 0.1293
• Weighted residual factors for significantly intense reflections: 0.3343
• Weighted residual factors for all reflections included in the refinement: 0.3736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No