Information card for entry 7010127

Structure parameters

• Formula: C28 H20 Fe4 N4 Pt S8
• Calculated formula: C28 H20 Fe4 N4 Pt S8
• SMILES: [Pt]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.[Fe]1234567([Fe]89%10%11%12%13([S]1[Fe]1%14%15%16%17%18([Fe]%19%20%21%22([S]28)([S]91)([S]3%14)[cH]1[cH]%22[cH]%21[cH]%20[cH]%191)[cH]1[cH]%18[cH]%17[cH]%16[cH]%151)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[cH]1[cH]7[cH]6[cH]5[cH]41
• Title of publication: Structure dependence on redox state and charge in [Fe4(μ3-S4)(η-C5H5)4]m[M(mnt)2]n (M = Ni or Pt, m, n = 1 or 2)
• Authors of publication: Bellamy, Dena; Christofides, Aristides; Connelly, Neil G.; Lewis, Gareth R.; Orpen, A. Guy; Thornton, Peter
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 22
• Pages of publication: 4038
• a: 9.1195 ± 0.001 Å
• b: 12.193 ± 0.002 Å
• c: 15.364 ± 0.003 Å
• α: 104.153 ± 0.01°
• β: 94.414 ± 0.008°
• γ: 90.92 ± 0.006°
• Cell volume: 1650.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for all reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.0817
• Goodness-of-fit parameter for all reflections: 1.114
• Goodness-of-fit parameter for significantly intense reflections: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No