Information card for entry 4335165

Structure parameters

• Formula: C57 H66 B2 F8 N12 Ni
• Calculated formula: C57 H66 B2 F8 N12 Ni
• Title of publication: Electronic Structures of Octahedral Ni(II) Complexes with "Click" Derived Triazole Ligands: A Combined Structural, Magnetometric, Spectroscopic, and Theoretical Study
• Authors of publication: David Schweinfurth; J. Krzystek; Igor Schapiro; Serhiy Demeshko; Johannes Klein; Joshua Telser; Andrew Ozarowski; Cheng-Yong Su; Franc Meyer; Mihail Atanasov; Frank Neese; Biprajit Sarkar
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 6880 - 6892
• a: 43.564 ± 0.005 Å
• b: 15.4972 ± 0.0017 Å
• c: 18.9103 ± 0.0019 Å
• α: 90°
• β: 105.32 ± 0.007°
• γ: 90°
• Cell volume: 12313 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1979
• Residual factor for significantly intense reflections: 0.0898
• Weighted residual factors for significantly intense reflections: 0.1997
• Weighted residual factors for all reflections included in the refinement: 0.2423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No