Information card for entry 7007875

Structure parameters

• Formula: C58 H50 N12 Ni3 O8 S4
• Calculated formula: C58 H50 N12 Ni3 O8 S4
• SMILES: c1cccc2[n]1[Ni]134N(S(=O)(=O)c5ccc(cc5)C)c5[n]6c(N(S(=O)(=O)c7ccc(cc7)C)[Ni]789[n]%10c(cccc%10)N2[Ni]167(N(c1cccc[n]31)c1cccc[n]81)[n]1c(N4S(=O)(=O)c2ccc(cc2)C)cccc1N9S(=O)(=O)c1ccc(cc1)C)ccc5
• Title of publication: Control of magnetic spin states by various mixed anionic ligands in trinickel complexes: synthesis, crystal structures and physical properties.
• Authors of publication: Huang, Ming-Yi; Yeh, Chen-Yu; Lee, Gene-Hsiang; Peng, Shie-Ming
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 48
• Pages of publication: 5683 - 5690
• a: 24.6279 ± 0.0004 Å
• b: 29.1485 ± 0.0004 Å
• c: 15.3707 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11034.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No