Information card for entry 7010126

Structure parameters

• Formula: C36 H20 Fe4 N8 Pt2 S12
• Calculated formula: C36 H20 Fe4 N8 Pt2 S12
• SMILES: [Pt]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.[Pt]12(SC(=C(S1)C#N)C#N)SC(=C(S2)C#N)C#N.[Fe]12345678([Fe]9%10%11%12%13%14([S]2[Fe]2%15%16%17%18%191([Fe]1%20%21%22([S]39)([S]%102)([S]4%15)[cH]2[cH]1[cH]%20[cH]%21[cH]%222)[cH]1[cH]%19[cH]%18[cH]%17[cH]%161)[cH]1[cH]%11[cH]%12[cH]%13[cH]%141)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 15.4336 ± 0.001 Å
• b: 15.681 ± 0.002 Å
• c: 20.781 ± 0.003 Å
• α: 99.398 ± 0.009°
• β: 109.254 ± 0.014°
• γ: 103.937 ± 0.013°
• Cell volume: 4443.6 ± 1.1 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: 0.0565
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections: 0.09
• Weighted residual factors for significantly intense reflections: 0.0778
• Goodness-of-fit parameter for all reflections: 1.184
• Goodness-of-fit parameter for significantly intense reflections: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No