Information card for entry 7025021

Structure parameters

• Formula: C72 H118 Cl3 Cu6 Fe N18 O32
• Calculated formula: C72 H90 Cl3 Cu6 Fe N18 O32
• Title of publication: A missing high-spin molecule in the family of cyanido-bridged heptanuclear heterometal complexes, [(LCuII)6FeIII(CN)6]3+, and its CoIII and CrIII analogues, accompanied in the crystal by a novel octameric water cluster
• Authors of publication: Maxim, Catalin; Sorace, Lorenzo; Khuntia, Panchanana; Madalan, Augustin M.; Kravtsov, Victor; Lascialfari, Alessandro; Caneschi, Andrea; Journaux, Yves; Andruh, Marius
• Journal of publication: Dalton Transactions
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 20
• Pages of publication: 4838
• a: 27.8777 ± 0.0016 Å
• b: 27.8777 ± 0.0016 Å
• c: 21.369 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 14382.3 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0959
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.1701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No