Information card for entry 4313292

Structure parameters

• Formula: C12 H27 Fe N6 Na O3
• Calculated formula: C11.5 H15 Fe N6 Na O3
• SMILES: [Fe]12(C#N)(C#N)(C#N)[NH2]C3CC([NH2]1)CC([NH2]2)C3.[Na+].OC.OC.OC
• Title of publication: High-Nuclearity Metal-Cyanide Clusters: Synthesis, Magnetic Properties, and Inclusion Behavior of Open-Cage Species Incorporating [(tach)M(CN)3] (M = Cr, Fe, Co) Complexes
• Authors of publication: Jenny Y. Yang; Matthew P. Shores; Jennifer J. Sokol; Jeffrey R. Long
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 1403 - 1419
• a: 22.471 ± 0.002 Å
• b: 9.6988 ± 0.0007 Å
• c: 16.4268 ± 0.0011 Å
• α: 90°
• β: 102.003 ± 0.001°
• γ: 90°
• Cell volume: 3501.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1254
• Residual factor for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections: 0.3041
• Weighted residual factors for significantly intense reflections: 0.2993
• Goodness-of-fit parameter for all reflections: 1.251
• Goodness-of-fit parameter for significantly intense reflections: 1.408
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No