Information card for entry 4331045

Structure parameters

• Chemical name: [K(2,2,2-crypt)][Ni(2,2'-bipy)(Mes)2]
• Formula: C46 H66 K N4 Ni O6
• Calculated formula: C46 H66 K N4 Ni O6
• Title of publication: A Homologous Series of First-Row Transition-Metal Complexes of 2,2'-Bipyridine and their Ligand Radical Derivatives: Trends in Structure, Magnetism, and Bonding
• Authors of publication: Mark Irwin; Laurence R. Doyle; Tobias Krämer; Radovan Herchel; John E. McGrady; Jose M. Goicoechea
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 12301 - 12312
• a: 12.9305 ± 0.0002 Å
• b: 12.9305 ± 0.0002 Å
• c: 27.1526 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4539.86 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No