Information card for entry 7012776

Structure parameters

• Formula: C30 H45.8 F6 N4 Ni O2.9 P
• Calculated formula: C30 H44 F6 N4 Ni O2.905 P
• Title of publication: Magnetic exchange interaction between paramagnetic transition metal ions and radical ligands. A 9,10-dioxophenanthrenesemiquinonato adduct of a nickel(ii)‒tetraazamacrocycle complex and DFT description
• Authors of publication: Bencini, Alessandro; Carbonera, Chiara; Dei, Andrea; Vaz, Maria G. F.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 9
• Pages of publication: 1701
• a: 20.133 ± 0.003 Å
• b: 12.803 ± 0.003 Å
• c: 29.393 ± 0.005 Å
• α: 90°
• β: 103.14 ± 0.001°
• γ: 90°
• Cell volume: 7378 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1251
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.1864
• Weighted residual factors for all reflections included in the refinement: 0.2239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No