Information card for entry 2020879

Structure parameters

• Chemical name: Tris[<i>N</i>-(2-hydroxyethyl)-2,2'-iminodiiethanolato]tris(2,2',2''-\ nitrilotriethanolato)tetrairon(II)triiron(III) bis(perchlorate)
• Formula: C36 H75 Cl2 Fe7 N6 O26
• Calculated formula: C36 H75 Cl2 Fe7 N6 O26
• SMILES: [Fe]12345[O]67[Fe]89%10%11[OH]CC[N]%11(CC7)CC[O]8[Fe]78%11%12[O]19CC[N]%12(CCO7)CC[O]8[Fe]1789[O]2%11CC[N]9(CC[OH]1)CC[O]7[Fe]1279[O]%113[Fe]3%12%13([OH]CC[N]%13(CC%11)CC[O]3[Fe]3%11%136[O]5%12CC[N]%13(CCO3)CC[O]%10%11)[O]7CC[N]9(CC[O]481)CCO2.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Triethanolaminate iron perchlorate revisited: change of space group, chemical composition and oxidation states in [Fe~7~(tea)~3~(tea-H)~3~](ClO~4~)~2~ (tea-H~3~ is triethanolamine)
• Authors of publication: van der Horn, Jitschaq A.; Lutz, Martin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 2
• a: 22.0884 ± 0.0006 Å
• b: 22.0884 ± 0.0006 Å
• c: 22.0884 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10776.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes