Information card for entry 4001432

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: [Co]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.N#CC1S[Ni]2(SC=1C(F)(F)F)SC(=C(S2)C(F)(F)F)C#N
• 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: 23.211 ± 0.003 Å
• b: 7.7363 ± 0.0007 Å
• c: 12.7856 ± 0.0018 Å
• α: 90°
• β: 99.276 ± 0.017°
• γ: 90°
• Cell volume: 2265.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1162
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No