Information card for entry 2021536

Structure parameters

• Chemical name: (μ-Oxalato)bis{[<i>N</i>,<i>N</i>'-bis(2-oxidobenzyl-κ<i>O</i>)-<i>N</i>,<i>N</i>'-bis(pyridin-2-ylmethyl-κ<i>N</i>)ethylenediamine-κ^2^<i>N</i>,<i>N</i>']gadolinium(III)}‒methanol‒water (1/4/4)
• Formula: C62 H80 Gd2 N8 O16
• Calculated formula: C60 H68 Gd2 N8 O12
• SMILES: [Gd]123456(Oc7c(C[N]3(CC[N]4(Cc3ccccc3O1)Cc1[n]6cccc1)Cc1[n]5cccc1)cccc7)[O]=C1C(=[O][Gd]34567(O1)Oc1c(C[N]4(CC[N]5(Cc4ccccc4O3)Cc3[n]7cccc3)Cc3[n]6cccc3)cccc1)O2.O.OC.O.OC
• Title of publication: Crystal structures of binuclear complexes of gadolinium(III) and dysprosium(III) with oxalate bridges and chelating N,N′-bis(2-oxidobenzyl)-N,N′-bis(pyridin-2-ylmethyl)ethylenediamine (bbpen2−)
• Authors of publication: Barbosa, Guilherme Augusto; Santana, Francielli Sousa; Nunes, Giovana Gioppo; Soares, Jaísa Fernandes
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 4
• Pages of publication: 418
• a: 9.8778 ± 0.0011 Å
• b: 12.872 ± 0.0016 Å
• c: 14.8025 ± 0.0018 Å
• α: 69.092 ± 0.004°
• β: 74.786 ± 0.004°
• γ: 70.324 ± 0.004°
• Cell volume: 1633.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0252
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections included in the refinement: 0.0464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes