Information card for entry 7000085

Structure parameters

• Common name: (Fe6O2(OH)2(piv)10(dipaH2)2).2MeCN.3H2O
• Formula: C66 H132 Fe6 N4 O31
• Calculated formula: C62 H124 Fe6 N2 O30
• Title of publication: The role of diisopropanolamine (dipaH3) in cluster dimerisation and polymerisation: from spin frustrated S= 5 FeIII 6 clusters to the novel 1-D covalent polymer of mixed valence [CoII3CoIII] tetramers.
• Authors of publication: Jones, Leigh F.; Jensen, Paul; Moubaraki, Boujemaa; Cashion, John D.; Berry, Kevin J.; Murray, Keith S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 20
• Pages of publication: 3344 - 3352
• a: 20.6547 ± 0.0002 Å
• b: 19.9776 ± 0.0002 Å
• c: 21.4828 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8864.48 ± 0.15 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1586
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No