Information card for entry 7007073

Structure parameters

• Formula: C176 H178 Mn12 N6 O42
• Calculated formula: C175.332 H174.998 Mn12 N5.666 O42
• Title of publication: New Mn12 single-molecule magnets from edge-sharing bioctahedra.
• Authors of publication: Murugesu, Muralee; Wernsdorfer, Wolfgang; Abboud, Khalil A.; Brechin, Euan K.; Christou, George
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 19
• Pages of publication: 2285 - 2287
• a: 28.4275 ± 0.0019 Å
• b: 20.2935 ± 0.0014 Å
• c: 29.446 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16987 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1172
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.1599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No