Information card for entry 7206285

Structure parameters

• Formula: C106 H130 Co3 N24 O40 S6
• Calculated formula: C106 H130 Co3 N24 O40 S6
• SMILES: [n]12cn(c[n]1[Co]134([n]5cn(c[n]5[Co]2([n]2[n]1cn(c2)c1ccc(N(=O)=O)cc1)([OH]CC)([OH]CC)[OH2])c1ccc(cc1)N(=O)=O)[n]1cn(c[n]1[Co]([n]1[n]3cn(c1)c1ccc(N(=O)=O)cc1)([n]1cn(c[n]41)c1ccc(cc1)N(=O)=O)([OH]CC)([OH]CC)[OH2])c1ccc(cc1)N(=O)=O)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-].C(C)O.C(C)O.S(=O)(=O)(c1ccc(cc1)C)[O-].S(=O)(=O)(c1ccc(cc1)C)[O-].S(=O)(=O)(c1ccc(cc1)C)[O-].C(C)O.C(C)O
• 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: 14.677 ± 0.005 Å
• b: 15.268 ± 0.005 Å
• c: 16.48 ± 0.005 Å
• α: 107.59 ± 0.004°
• β: 99.874 ± 0.004°
• γ: 110.825 ± 0.004°
• Cell volume: 3124.9 ± 1.8 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: 0.1396
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No