Information card for entry 7020544

Structure parameters

• Formula: C56 H52 Fe2 N5 O19 Tb
• Calculated formula: C56 H52 Fe2 N5 O19 Tb
• SMILES: [Tb]12345([O]6[Fe]789(Oc%10c(C=[N]7c7c6cccc7)cccc%10OC)Oc6ccccc6[N]9=Cc6cccc([O]2C)c6[O]18)(ON(=[O]3)=O)([OH2])[O]1[Fe]236(Oc7c(C=[N]6c6c1cccc6)cccc7OC)Oc1ccccc1[N]3=Cc1cccc([O]5C)c1[O]42.O.O.O
• Title of publication: A new family of Fe(2)Ln complexes built from mononuclear anionic Schiff base subunits.
• Authors of publication: Nemec, Ivan; Machata, Marek; Herchel, Radovan; Boča, Roman; Trávníček, Zdeněk
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 48
• Pages of publication: 14603 - 14610
• a: 15.8762 ± 0.0004 Å
• b: 16.7247 ± 0.0003 Å
• c: 22.2668 ± 0.0005 Å
• α: 90°
• β: 108.368 ± 0.002°
• γ: 90°
• Cell volume: 5611.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No