Information card for entry 4305573

Structure parameters

• Formula: C62 H64 Cl Cu2 Fe N16 O17
• Calculated formula: C62 H64 Cl Cu2 Fe N16 O17
• SMILES: [C@]12(C[N]34C[C@@]([C@H]5c6cccc[n]6[Cu]64([N]#C[Fe](C#N)(C#N)(C#N)(C#N)C#[N][Cu]789%10[n]4c([C@H]%11[C@]%12(C[N]%10(C[C@@]([C@@H](c%10cccc[n]7%10)[N]8%11C)(C%12(O)O)C(=O)OC)Cc7cccc[n]97)C(=O)OC)cccc4)([n]4c([C@@H]1[N]56C)cccc4)[n]1c(C3)cccc1)(C2(O)O)C(=O)OC)C(=O)OC.Cl(=O)(=O)(=O)[O-].O
• 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: 11.09 ± 0.003 Å
• b: 17.919 ± 0.003 Å
• c: 19.3874 ± 0.0018 Å
• α: 75.231 ± 0.019°
• β: 78.89 ± 0.019°
• γ: 84.154 ± 0.014°
• Cell volume: 3649.9 ± 1.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.064
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 0.878
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No