Information card for entry 7029956

Structure parameters

• Formula: C450 H576 B6 Mn14 N36 O42
• Calculated formula: C450 H536 B6 Mn14 N36 O42
• Title of publication: Structural influences on the exchange coupling and zero-field splitting in the single-molecule magnet [Mn(III)6Mn(III)]3+.
• Authors of publication: Hoeke, Veronika; Heidemeier, Maik; Krickemeyer, Erich; Stammler, Anja; Bögge, Hartmut; Schnack, Jürgen; Glaser, Thorsten
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 41
• Pages of publication: 12942 - 12959
• a: 18.9427 ± 0.0007 Å
• b: 20.2052 ± 0.0007 Å
• c: 29.9825 ± 0.001 Å
• α: 96.317 ± 0.001°
• β: 92.535 ± 0.001°
• γ: 105.784 ± 0.001°
• Cell volume: 10942.7 ± 0.7 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No