Information card for entry 2021637

Structure parameters

• Chemical name: 4,4'-Bipyridine-1,1'-diium diaquabis(μ~2~-pyridine-2,6-dicarboxylato)tetrakis(pyridine-2,6-dicarboxylato)bis[4-(pyridin-4-yl)pyridinium]cobalt(II)diterbium(III) octahydrate
• Formula: C72 H82 Co N12 O42 Tb2
• Calculated formula: C72 H82 Co N12 O42 Tb2
• SMILES: [Tb]123456(OC(=O)c7[n]4c(ccc7)C(=O)O1)(OC(=O)c1[n]5c(ccc1)C(=O)O2)OC(=O)c1[n]6c(C(=[O]3)O[Co]([OH2])(OC2=[O][Tb]34567(OC(=O)c8[n]5c(ccc8)C(=O)O3)(OC(=O)c3[n]6c(ccc3)C(=O)O4)OC(=O)c3[n]7c2ccc3)([OH2])([n]2ccc(cc2)c2cc[nH+]cc2)[n]2ccc(cc2)c2cc[nH+]cc2)ccc1.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[nH+]1ccc(cc1)c1cc[nH+]cc1
• Title of publication: Synthesis and characterization of two isostructural 3<i>d</i>‒4<i>f</i> coordination compounds based on pyridine-2,6-dicarboxylic acid and 4,4'-bipyridine
• Authors of publication: Han, Lizhi; Jin, Longyi; Wang, Enbo; Su, Zhongmin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• a: 11.8977 ± 0.0006 Å
• b: 12.649 ± 0.0006 Å
• c: 14.8487 ± 0.0008 Å
• α: 98.518 ± 0.001°
• β: 99.901 ± 0.001°
• γ: 102.715 ± 0.001°
• Cell volume: 2106.78 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.02 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes