Information card for entry 4001434

Structure parameters

• Common name: Cp2Co, Ni(tfadt)2
• Formula: C18 H10 Co F6 N2 Ni S4
• Calculated formula: C18 H10 Co F6 N2 Ni S4
• SMILES: [cH]12[cH]3[Co]4567892([cH]1[cH]5[cH]34)[cH]1[cH]8[cH]7[cH]6[cH]91.N#CC1=C(S[Ni]2(S1)SC(=C(S2)C(F)(F)F)C#N)C(F)(F)F
• Title of publication: Phase Competition and Weak Hydrogen Bonding in the Giant Hysteresis of an S = 1/2 Nickel Dithiolene Complex: Combined Structural and Magnetic Studies
• Authors of publication: Jeannin, Olivier; Clérac, Rodolphe; Fourmigué, Marc
• Journal of publication: Chemistry of Materials
• Year of publication: 2007
• Journal volume: 19
• Journal issue: 24
• Pages of publication: 5946
• a: 12.3208 ± 0.0014 Å
• b: 12.6666 ± 0.0012 Å
• c: 15.3798 ± 0.0016 Å
• α: 82.475 ± 0.012°
• β: 67.071 ± 0.012°
• γ: 80.971 ± 0.013°
• Cell volume: 2176.7 ± 0.4 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No