Information card for entry 4113586

Structure parameters

• Formula: C86 H76 Cl44 Mn12 O48 P2
• Calculated formula: C85 H70 Cl41 Mn12 O48 P2
• Title of publication: Single-Molecule Magnets: Two-Electron Reduced Version of a Mn12 Complex and Environmental Influences on the Magnetization Relaxation of (PPh4)2[Mn12O12(O2CCHCl2)16(H2O)4]
• Authors of publication: Monica Soler; Wolfgang Wernsdorfer; Khalil A. Abboud; John C. Huffman; Ernest R. Davidson; David N. Hendrickson; George Christou
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 3576 - 3588
• a: 18.713 ± 0.002 Å
• b: 14.8714 ± 0.0008 Å
• c: 27.042 ± 0.002 Å
• α: 90°
• β: 97.767 ± 0.002°
• γ: 90°
• Cell volume: 7456.4 ± 1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1364
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1614
• Weighted residual factors for all reflections included in the refinement: 0.1804
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No