Information card for entry 4311975

Structure parameters

• Chemical name: [di(μ8-bromo)octabromohexatrikonta(μ3-hydroxy)tetra(μ-hydroxy) dodekakis-{N,N-bis-(2-carboxyethyl)-3-aminopropanoato}-octaeikosi(aquo) tetratetrakontacopper(II)] dibromide 81(water)
• Formula: C108 H402 Br12 Cu44 N12 O221
• Calculated formula: C108 H180 Br12 Cu44 N12 O221
• Title of publication: Structure and Magnetic Properties of a Giant Cu44II Aggregate Which Packs with a Zeotypic Superstructure
• Authors of publication: Muralee Murugesu; Rodolphe Clérac; Christopher E. Anson; Annie K. Powell
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 7269 - 7271
• a: 30.5141 ± 0.0019 Å
• b: 33.783 ± 0.002 Å
• c: 29.9408 ± 0.0019 Å
• α: 90°
• β: 92.216 ± 0.001°
• γ: 90°
• Cell volume: 30842 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1892
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1726
• Weighted residual factors for all reflections included in the refinement: 0.2217
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No