Information card for entry 7206286

Structure parameters

• Formula: C98 H114 Co3 N24 O40 S6
• Calculated formula: C98 H114 Co3 N24 O40 S6
• SMILES: c1[n]2[n](cn1c1ccc(cc1)N(=O)=O)[Co]134([n]5[n](cn(c6ccc(N(=O)=O)cc6)c5)[Co]2([n]2cn(c[n]32)c2ccc(cc2)N(=O)=O)([OH]C)([OH]C)[OH2])[n]2cn(c[n]2[Co]([n]2cn(c[n]12)c1ccc(N(=O)=O)cc1)([n]1cn(c[n]41)c1ccc(cc1)N(=O)=O)([OH]C)([OH]C)[OH2])c1ccc(cc1)N(=O)=O.S(=O)(=O)(c1ccc(cc1)C)[O-].S(=O)(=O)(c1ccc(cc1)C)[O-].S(=O)(=O)(c1ccc(cc1)C)[O-].CO.CO.S(=O)(=O)(c1ccc(cc1)C)[O-].S(=O)(=O)(c1ccc(cc1)C)[O-].S(=O)(=O)(c1ccc(cc1)C)[O-].CO.CO
• Title of publication: Gradual spin crossover behaviour in a linear trinuclear FeII complex
• Authors of publication: Savard, Didier; Cook, Cyril; Enright, Gary D.; Korobkov, Ilia; Burchell, Tara J.; Murugesu, Muralee
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 16
• Pages of publication: 5190
• a: 13.5049 ± 0.0016 Å
• b: 14.7832 ± 0.0018 Å
• c: 17.414 ± 0.002 Å
• α: 65.672 ± 0.002°
• β: 69.922 ± 0.002°
• γ: 83.052 ± 0.002°
• Cell volume: 2974.5 ± 0.6 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.1494
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No