Information card for entry 4317161

Structure parameters

• Formula: C79 H108 B N9 Ni2 O2 S2
• Calculated formula: C79 H108 B N9 Ni2 O2 S2
• Title of publication: Dependence of the Chemical Properties of Macrocyclic [NiII2L(μ-O2CR)]+ Complexes on the Basicity of the Carboxylato Coligands (L2-= macrocyclic N6S2ligand)
• Authors of publication: Ulrike Lehmann; Julia Klingele; Vasile Lozan; Gunther Steinfeld; Marco H. Klingele; Steffen Käss; Axel Rodenstein; Berthold Kersting
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 11018 - 11029
• a: 13.173 ± 0.003 Å
• b: 16.845 ± 0.003 Å
• c: 18.155 ± 0.004 Å
• α: 108.79 ± 0.03°
• β: 95.3 ± 0.03°
• γ: 94.59 ± 0.03°
• Cell volume: 3771.7 ± 1.6 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1012
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 0.878
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No