Information card for entry 7010125

Structure parameters

• Formula: C48 H40 Fe8 N4 Ni S12
• Calculated formula: C48 H40 Fe8 N4 Ni S12
• SMILES: C1(=C(C#N)S[Ni]2(S1)SC(=C(C#N)S2)C#N)C#N.[cH]12[cH]3[Fe]456782([cH]1[cH]8[cH]37)[S]1[Fe]23789%10%11([S]%12[Fe]%13%14%15%161%10([S]4[Fe]14%10%176%11%12([S]52)[cH]2[cH]1[cH]4[cH]%10[cH]%172)[cH]1[cH]%13[cH]%15[cH]%16[cH]%141)[cH]1[cH]9[cH]8[cH]7[cH]31.[cH]12[cH]3[cH]4[cH]5[cH]1[Fe]1672345[S]2[Fe]34589%10%11([S]%12[Fe]%13%14%15%162%10([S]1[Fe]12%10%177%11%12([S]63)[cH]3[cH]1[cH]2[cH]%10[cH]%173)[cH]1[cH]%16[cH]%15[cH]%14[cH]%131)[cH]1[cH]9[cH]8[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: 10.6645 ± 0.0011 Å
• b: 16.224 ± 0.002 Å
• c: 15.863 ± 0.002 Å
• α: 90°
• β: 100.836 ± 0.01°
• γ: 90°
• Cell volume: 2695.7 ± 0.6 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: 0.0557
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections: 0.1449
• Weighted residual factors for significantly intense reflections: 0.1311
• Goodness-of-fit parameter for all reflections: 1.256
• Goodness-of-fit parameter for significantly intense reflections: 1.255
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No