Information card for entry 4317904

Structure parameters

• Formula: C114 H160 Cl8 Fe Mn6 N36 O37
• Calculated formula: C114 H160 Cl8.00002 Fe Mn6 N36 O33
• Title of publication: Structure and Magnetism of Heptanuclear Complexes Formed on Encapsulation of Hexacyanoferrate(II) with the Mn(II) and Ni(II) Complexes of 1,4-Bis(2-pyridylmethyl)-1,4,7-triazacyclononane
• Authors of publication: Richard J. Parker; Leone Spiccia; Boujemaa Moubaraki; Keith S. Murray; David C. R. Hockless; A. David Rae; Anthony C. Willis
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 2489 - 2495
• a: 30.073 ± 0.003 Å
• b: 30.073 Å
• c: 13.303 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10419 ± 3 ų
• Cell temperature: 183.2 K
• Ambient diffraction temperature: 183.2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1314
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections: 1.5719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.8992
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No