Information card for entry 4347803

Structure parameters

• Formula: C82.25 H86 Dy Mn3 N9 O17
• Calculated formula: C82.278 H85.834 Dy Mn3 N8.722 O17
• Title of publication: Effect of the Mn Oxidation State on Single-Molecule-Magnet Properties: Mn(III) vs Mn(IV) in Biologically Inspired DyMn3O4 Cubanes.
• Authors of publication: Lin, Po-Heng; Tsui, Emily Y.; Habib, Fatemah; Murugesu, Muralee; Agapie, Theodor
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 12
• Pages of publication: 6095 - 6099
• a: 17.8964 ± 0.0006 Å
• b: 16.8161 ± 0.0005 Å
• c: 27.7199 ± 0.0009 Å
• α: 90°
• β: 108.061 ± 0.002°
• γ: 90°
• Cell volume: 7931.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0345
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.578
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No