Information card for entry 7203336

Structure parameters

• Formula: C42.5 H84 F3 Fe8 N4 O28
• Calculated formula: C42.5 H81 F3 Fe8 N4 O28
• Title of publication: Heptanuclear iron(iii) triethanolamine clusters exhibiting ?millennium dome?-like topologies and an octanuclear analogue with ground spin states of S = 5/2 and 0, respectively
• Authors of publication: Jones, Leigh F.; Jensen, Paul; Moubaraki, Boujemaa; Berry, Kevin J.; Boas, John F.; Pilbrow, John R.; Murray, Keith S.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2006
• Journal volume: 16
• Journal issue: 26
• Pages of publication: 2690
• a: 22.8942 ± 0.0001 Å
• b: 22.8942 ± 0.0001 Å
• c: 22.8942 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11999.9 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No