Information card for entry 7025397

Structure parameters

• Formula: C42 H52 Cl Fe3 N12 O21
• Calculated formula: C42 H24 Cl0.99 Fe3 N12 O7
• Title of publication: Synthesis, structures, adsorption behaviour and magnetic properties of a new family of polynuclear iron clusters.
• Authors of publication: Miao, Yan-Li; Liu, Jun-Liang; Lin, Zhuo-Jia; Ou, Yong-Cong; Leng, Ji-Dong; Tong, Ming-Liang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 20
• Pages of publication: 4893 - 4902
• a: 18.9538 ± 0.0016 Å
• b: 18.9538 ± 0.0016 Å
• c: 9.2975 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2892.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 163
• Hermann-Mauguin space group symbol: P -3 1 c
• Hall space group symbol: -P 3 2c
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No