Information card for entry 4509541

Structure parameters

• Formula: C75 H101.5 Fe6 N7.5 Na O19
• Calculated formula: C75 H96 Fe6 N7.5 Na O19
• SMILES: c12ccc(cc1C[N]13CC[O]45[Fe]673(O2)[O](CC1)[Fe]1238[N](Cc9c(O1)ccc(c9)C)(CC[O]721)CC[O]3[Fe]2379[O]8%10CC[N]7(Cc7c(O3)ccc(c7)C)CC[O]9[Fe]3789[N](Cc%11c(ccc(c%11)C)O8)(CC[O]238)CC[O]9[Fe]239%11[N](Cc%12c(O9)ccc(c%12)C)(CC[O]729)CC[O]3[Fe]2374[N](Cc4c(O7)ccc(c4)C)(CC[O]2%11[Na]5189%10)CC[O]63)C.O.CC#N.CC#N
• Title of publication: Syntheses, Crystal Structures, and Magnetic Properties of Two Cyclic Clusters Comprising Six Iron(III)/Manganese(III) Ions and Entrapping Sodium Ions
• Authors of publication: Yang, Pei-Pei; Song, Hai-Bin; Gao, Xi-Feng; Li, Li-Cun; Liao, Dai-Zheng
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 4064
• a: 23.178 ± 0.005 Å
• b: 24.882 ± 0.005 Å
• c: 28.509 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16442 ± 6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1624
• Weighted residual factors for all reflections included in the refinement: 0.1768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No