Information card for entry 4346652

Structure parameters

• Formula: C48 H75 Cr F N3 Ni2 O12
• Calculated formula: C48 H75 Cr F N3 Ni2 O12
• Title of publication: Electronic Structure of a Mixed-Metal Fluoride-Centered Triangle Complex: A Potential Qubit Component.
• Authors of publication: Walsh, James P. S.; Meadows, Sarah B.; Ghirri, Alberto; Moro, Fabrizio; Jennings, Martin; Smith, William F.; Graham, Darren M.; Kihara, Takumi; Nojiri, Hiroyuki; Vitorica-Yrezabal, Iñigo J; Timco, Grigore A.; Collison, David; McInnes, Eric J. L.; Winpenny, Richard E. P.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 24
• Pages of publication: 12019 - 12026
• a: 11.6137 ± 0.0008 Å
• b: 20.4729 ± 0.0011 Å
• c: 12.3998 ± 0.0009 Å
• α: 90°
• β: 107.789 ± 0.008°
• γ: 90°
• Cell volume: 2807.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0996
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1683
• Weighted residual factors for all reflections included in the refinement: 0.1983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No