Information card for entry 7037072

Structure parameters

• Formula: C62 H121 Fe8 N5 O35
• Calculated formula: C62 H121 Fe8 N5 O35
• Title of publication: Iron(iii) carboxylate/aminoalcohol coordination clusters with propeller-shaped Fe8 cores: approaching reasonable exchange energies.
• Authors of publication: Botezat, Olga; van Leusen, Jan; Ch Kravtsov, Victor; Ellern, Arkady; Kögerler, Paul; Baca, Svetlana G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 47
• Pages of publication: 20753 - 20762
• a: 15.843 ± 0.002 Å
• b: 20.18 ± 0.003 Å
• c: 26.004 ± 0.003 Å
• α: 90°
• β: 91.68 ± 0.002°
• γ: 90°
• Cell volume: 8310.2 ± 1.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1085
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No