Information card for entry 4001436

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: [Ni]12(SC(=C(S1)C(F)(F)F)C#N)SC(=C(S2)C(F)(F)F)C#N.[Co]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 7.8202 ± 0.0011 Å
• b: 11.5705 ± 0.0018 Å
• c: 12.77 ± 0.0017 Å
• α: 74.115 ± 0.017°
• β: 82.87 ± 0.016°
• γ: 76.892 ± 0.017°
• Cell volume: 1080 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.1058
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1652
• Weighted residual factors for all reflections included in the refinement: 0.1891
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No