Information card for entry 4350564

Structure parameters

• Formula: C78 H76 B Cl10 F4 N16 Ni4 O8 S4
• Calculated formula: C78 H76 B Cl10 F4 N16 Ni4 O8 S4
• Title of publication: Even-numbered metal chain complexes: synthesis, characterization, and DFT analysis of [Ni4(mu4-Tsdpda)4(H2O)2] (Tsdpda2- = N-(p-toluenesulfonyl)dipyridyldiamido), [Ni4(mu4-Tsdpda)4]+, and related Ni4 string complexes.
• Authors of publication: López, Xavier; Huang, Ming-Yi; Huang, Gin-Chen; Peng, Shie-Ming; Li, Feng-Yin; Bénard, Marc; Rohmer, Marie-Madeleine
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 22
• Pages of publication: 9075 - 9084
• a: 17.7808 ± 0.0005 Å
• b: 14.4123 ± 0.0004 Å
• c: 35.9154 ± 0.001 Å
• α: 90°
• β: 101.076 ± 0.0006°
• γ: 90°
• Cell volume: 9032.3 ± 0.4 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 9
• 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: 0.1038
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.2037
• Weighted residual factors for all reflections included in the refinement: 0.2243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No