Information card for entry 4317164

Structure parameters

• Formula: C68 H89.5 B N7.5 Ni2 O2 S2
• Calculated formula: C68 H89.5 B N7.5 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: 19.208 ± 0.004 Å
• b: 18.136 ± 0.004 Å
• c: 20.086 ± 0.004 Å
• α: 90°
• β: 112.26 ± 0.03°
• γ: 90°
• Cell volume: 6476 ± 3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2141
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 0.807
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No