Information card for entry 7029957

Structure parameters

• Formula: C159 H252 B3 F12 Mn7 N18 O27
• Calculated formula: C159 H216 B3 F12 Mn7 N18 O27
• 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: 18.5754 ± 0.0009 Å
• b: 25.7886 ± 0.0013 Å
• c: 19.4912 ± 0.0009 Å
• α: 90°
• β: 93.514 ± 0.001°
• γ: 90°
• Cell volume: 9319.4 ± 0.8 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 7
• 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: 0.0861
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1639
• Weighted residual factors for all reflections included in the refinement: 0.1869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No