Information card for entry 7007880

Structure parameters

• Formula: C38 H44 N12 Ni3 O9 S4
• Calculated formula: C38 H44 N12 Ni3 O9 S4
• SMILES: [Ni]1234[Ni]5678[Ni]([n]9c(N5c5[n]1cccc5)cccc9)(N(S(=O)(=O)C)c1[n]6c(N2S(=O)(=O)C)ccc1)([n]1c(N7c2[n]3cccc2)cccc1)N(S(=O)(=O)C)c1[n]8c(N4S(=O)(=O)C)ccc1.O(CC)CC
• 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: 18.9738 ± 0.0004 Å
• b: 13.6219 ± 0.0003 Å
• c: 17.4912 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4520.76 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No