Information card for entry 7118302

Structure parameters

• Formula: C107 H125 Cl6 Fe6 Gd3 N6 O47
• Calculated formula: C107 H125 Cl6 Fe6 Gd3 N6 O47
• SMILES: [Gd]1234567[O]([Fe]89%10([O]([Fe]%11%12%13([O]([Gd]%14%15%16%17([O]([Fe]%18%19%20([O]([Fe]%21%22%23([O]([Gd]%24%25%26%27([O]([Fe]%28%29%30([O]([Fe]%31([O]1C)(O[N]%29=Cc1c([O]%25%28)c([O]%26C)ccc1)([O]4c1c([O]5C)cccc1C=[N]%31O%30)[O]=C(O7)c1ccc(cc1)Cl)C)[O]=C(O%27)c1ccc(cc1)Cl)C)([O]%21c1c([O]%24C)cccc1C=[N]%22O%20)[O]=C(O%23)c1ccc(cc1)Cl)C)O[N]%19=Cc1c([O]%15%18)c([O]%16C)ccc1)C)[O]=C(O%17)c1ccc(cc1)Cl)C)([O]%11c1c([O]%14C)cccc1C=[N]%12O%10)[O]=C(O%13)c1ccc(cc1)Cl)C)O[N]9=Cc1c([O]28)c([O]3C)ccc1)C)[O]=C(O6)c1ccc(cc1)Cl)C.OC.OC.OC.OC.OC.OC.OC.OC
• Title of publication: Nine members of a family of nine-membered cyclic coordination clusters; Fe6Ln3 wheels (Ln = Gd to Lu and Y).
• Authors of publication: Kühne, Irina A; Mereacre, Valeriu; Anson, Christopher E.; Powell, Annie K.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 5
• Pages of publication: 1021 - 1024
• a: 23.721 ± 0.002 Å
• b: 20.6579 ± 0.0018 Å
• c: 26.078 ± 0.002 Å
• α: 90°
• β: 100.61 ± 0.002°
• γ: 90°
• Cell volume: 12560.4 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No