Information card for entry 7050906

Structure parameters

• Formula: C69 H69 Cl12 Fe7 N24 O S4
• Calculated formula: C69 H67 Cl12 Fe7 N24 O S4
• Title of publication: Self-assembly of a novel mixed-valence tetranuclear molecular square [FeII3FeIIIL2(HL)2]3+ and [M(HL)]44+ squares (M=Ni, Zn and Cd){H2L=bis(2-acetylpyridine) thiocarbazone}
• Authors of publication: Han Gang; Guo Dong; Duan Chun-Ying; Mo Hong; Meng Qing-jin
• Journal of publication: New J. Chem.
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 10
• Pages of publication: 1371 - 1377
• a: 31.6186 ± 0.0017 Å
• b: 20.4906 ± 0.0011 Å
• c: 29.7552 ± 0.0017 Å
• α: 90°
• β: 102.644 ± 0.001°
• γ: 90°
• Cell volume: 18810.4 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1156
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1769
• Weighted residual factors for all reflections included in the refinement: 0.1945
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No