Information card for entry 7001220

Structure parameters

• Formula: C96 H76 B2 Cl15 F8 N24 Ni6 O2
• Calculated formula: C96 H76 B2 Cl15 F8 N24 Ni6 O2
• Title of publication: Clear evidence of electron delocalization: synthesis, structure, magnetism, EPR and DFT calculation of the asymmetric hexanickel string complex containing a single mixed-valence (Ni2)3+ unit
• Authors of publication: Liu, Isiah Po-Chun; Chen, Chi-Fen; Hua, Shao-An; Chen, Chi-Hui; Wang, Hui-Ting; Lee, Gene-Hsiang; Peng, Shie-Ming
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 18
• Pages of publication: 3571 - 3573
• a: 12.7134 ± 0.0003 Å
• b: 21.0171 ± 0.0005 Å
• c: 22.4171 ± 0.0006 Å
• α: 67.7665 ± 0.0013°
• β: 74.9828 ± 0.0013°
• γ: 84.5772 ± 0.0012°
• Cell volume: 5355.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1872
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.2127
• Weighted residual factors for all reflections included in the refinement: 0.2684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No