Information card for entry 7032104

Structure parameters

• Formula: C175.25 H132.625 F24 Fe4 N41.625 O39.875 S8
• Calculated formula: C170 H118.5 F21 Fe4 N39.5 O35.75 S7
• 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: 36.1264 ± 0.0006 Å
• b: 39.5634 ± 0.0006 Å
• c: 29.0472 ± 0.0004 Å
• α: 90°
• β: 99.5873 ± 0.0015°
• γ: 90°
• Cell volume: 40936.8 ± 1.1 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 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: 0.2118
• Residual factor for significantly intense reflections: 0.1469
• Weighted residual factors for significantly intense reflections: 0.3851
• Weighted residual factors for all reflections included in the refinement: 0.4205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.31
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No