Information card for entry 7206287

Structure parameters

• Formula: C96.32 H109.28 N24 Ni3 O39.32 S6
• Calculated formula: C96.32 H109.28 N24 Ni3 O39.32 S6
• 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: 15.056 ± 0.002 Å
• b: 16.698 ± 0.002 Å
• c: 16.718 ± 0.002 Å
• α: 103.588 ± 0.002°
• β: 109.528 ± 0.002°
• γ: 111.43 ± 0.002°
• Cell volume: 3368.1 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1115
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.2041
• Weighted residual factors for all reflections included in the refinement: 0.2361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No