Information card for entry 4313720

Structure parameters

• Common name: Ni5(etda)4(PF6)3 4Acetone
• Formula: C88 H100 F18 N20 Ni5 O4 P3
• Calculated formula: C88 H100 F18 N20 Ni5 O4 P3
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].CC(=O)C.[Ni]1234[Ni]5678N(c9cc(CC)cc[n]19)c1cccc9[n]1[Ni]1%10%118[n]8c(cccc8N8c%12[n](ccc(c%12)CC)[Ni]%12%13%14[n]%15c(N9[Ni]%118%14(N(c8[n]1c(ccc8)N6c1cc(CC)cc[n]31)c1[n]%12ccc(c1)CC)N(c1[n]%10c(ccc1)N7c1cc(CC)cc[n]41)c1[n]%13ccc(c1)CC)cc(cc%15)CC)N5c1cc(CC)cc[n]21.[P](F)(F)(F)(F)(F)[F-].CC(=O)C.CC(=O)C.CC(=O)C
• Title of publication: Additional Steps toward Molecular Scale Wires: Further Study of Ni510/11+ Chains Embraced by Polypyridylamide Ligands
• Authors of publication: John F. Berry; F. Albert Cotton; Peng Lei; Tongbu Lu; Carlos A. Murillo
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 3534 - 3539
• a: 16.3605 ± 0.0004 Å
• b: 16.3605 ± 0.0004 Å
• c: 17.7836 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4760.1 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• Space group number: 79
• Hermann-Mauguin space group symbol: I 4
• Hall space group symbol: I 4
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No