Information card for entry 7010128

Structure parameters

• Formula: C48 H40 Fe8 N4 Pt S12
• Calculated formula: C48 H40 Fe8 N4 Pt S12
• SMILES: C1(=C(C#N)S[Pt]2(S1)SC(=C(C#N)S2)C#N)C#N.[cH]12[cH]3[Fe]456781([S]1[Fe]9%10%11%12%13%14([S]%15[Fe]%16%17%18%19%2061([S]4[Fe]146%21%10%15%20([S]59)[cH]5[cH]1[cH]4[cH]6[cH]%215)[cH]1[cH]%16[cH]%17[cH]%18[cH]%191)[cH]1[cH]%14[cH]%11[cH]%12[cH]%131)[cH]2[cH]8[cH]37.[cH]12[cH]3[cH]4[cH]5[cH]1[Fe]1672345[S]2[Fe]34589%10([S]%11[Fe]%12%13%14%15%1672([S]1[Fe]127%17%10%11%16([S]63)[cH]3[cH]1[cH]2[cH]7[cH]%173)[cH]1[cH]%12[cH]%13[cH]%14[cH]%151)[cH]1[cH]4[cH]5[cH]8[cH]91
• 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: 10.5944 ± 0.001 Å
• b: 16.3005 ± 0.0015 Å
• c: 15.665 ± 0.0015 Å
• α: 90°
• β: 100.977 ± 0.015°
• γ: 90°
• Cell volume: 2655.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for all reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.0573
• Goodness-of-fit parameter for all reflections: 1.116
• Goodness-of-fit parameter for significantly intense reflections: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No