Information card for entry 4110161

Structure parameters

• Chemical name: dodecakis(μ~3~-Oxo)-hexadecakis(μ~2~-neopentanoato)-tetra-ethanol-tetra- manganese(iv)-octa-manganese(iii) chloroform solvate
• Formula: C123.72 H82.4 Cl13.03 F16 Mn12 O48
• Calculated formula: C123.725 H82.395 Cl13.028 F16 Mn12 O48
• Title of publication: Single-Molecule Magnets: A New Approach To Investigate the Electronic Structure of Mn12 Molecules by Scanning Tunneling Spectroscopy
• Authors of publication: Michael Burgert; Sönke Voss; Simon Herr; Mikhail Fonin; Ulrich Groth; Ulrich Rüdiger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 14362 - 14366
• a: 17.9874 ± 0.0004 Å
• b: 25.3631 ± 0.0005 Å
• c: 32.8163 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14971.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 0 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1187
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 0.815
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No