Information card for entry 4305575

Structure parameters

• Formula: C79 H91.3 Cl Cu2 Fe N16 O25.15
• Calculated formula: C79 H74 Cl Cu2 Fe N16 O25.156
• Title of publication: Trinuclear {M1}CN{M2}2 Complexes (M1= CrIII, FeIII, CoIII; M2= CuII, NiII, MnII). Are Single Molecule Magnets Predictable?
• Authors of publication: Mihail Atanasov; Christoph Busche; Peter Comba; Fadi El Hallak; Bodo Martin; Gopalan Rajaraman; Joris van Slageren; Hubert Wadepohl
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 8112 - 8125
• a: 14.2806 ± 0.0007 Å
• b: 15.5932 ± 0.0008 Å
• c: 19.9964 ± 0.001 Å
• α: 95.695 ± 0.001°
• β: 96.713 ± 0.001°
• γ: 106.216 ± 0.001°
• Cell volume: 4205.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1254
• Residual factor for significantly intense reflections: 0.0838
• Weighted residual factors for significantly intense reflections: 0.2381
• Weighted residual factors for all reflections included in the refinement: 0.2645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No