Information card for entry 7037076

Structure parameters

• Formula: C28 H58 Fe3 N3 O21
• Calculated formula: C28 H58 Fe3 N3 O21
• 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: 11.9901 ± 0.0007 Å
• b: 14.0481 ± 0.0008 Å
• c: 14.8372 ± 0.0008 Å
• α: 76.891 ± 0.001°
• β: 70.477 ± 0.001°
• γ: 71.267 ± 0.001°
• Cell volume: 2210.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No