Information card for entry 4346463

Structure parameters

• Formula: C249.75 H326.5 Cl20 Mn16 O70
• Calculated formula: C199.75 H266.5 Mn16 O60
• Title of publication: New structural types of Mn16 single-molecule magnets: W-shaped topology from reductive aggregation.
• Authors of publication: Thuijs, Annaliese E.; King, Philippa; Abboud, Khalil A.; Christou, George
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 18
• Pages of publication: 9127 - 9137
• a: 19.9744 ± 0.0019 Å
• b: 24.981 ± 0.002 Å
• c: 30.85 ± 0.003 Å
• α: 103.733 ± 0.002°
• β: 104.435 ± 0.002°
• γ: 104.396 ± 0.002°
• Cell volume: 13684 ± 2 ų
• Cell temperature: 173 ± 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: 0.2063
• Residual factor for significantly intense reflections: 0.0908
• Weighted residual factors for significantly intense reflections: 0.2129
• Weighted residual factors for all reflections included in the refinement: 0.242
• Goodness-of-fit parameter for all reflections included in the refinement: 0.78
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No