Information card for entry 2232117

Structure parameters

• Chemical name: Bis(μ-2-phenylquinoline-4-carboxylato)bis[aqua(1,10-phenanthroline)(2- phenylquinoline-4-carboxylato)manganese(II)] dihydrate
• Formula: C88 H64 Mn2 N8 O12
• Calculated formula: C88 H64 Mn2 N8 O12
• SMILES: [n]12c3c(ccc1)ccc1ccc[n]([Mn]42(OC(=O)c2cc(nc5c2cccc5)c2ccccc2)([OH2])[O]=C(O[Mn]2([n]5cccc6c5c5[n]2cccc5cc6)(OC(=O)c2cc(nc5c2cccc5)c2ccccc2)([O]=C(O4)c2cc(nc4c2cccc4)c2ccccc2)[OH2])c2cc(nc4c2cccc4)c2ccccc2)c31.O.O
• Title of publication: Bis(μ-2-phenylquinoline-4-carboxylato)bis[aqua(1,10-phenanthroline)(2-phenylquinoline-4-carboxylato)manganese(II)] dihydrate
• Authors of publication: Li, Wei-Wei; Bing, Yue; Zha, Mei-Qin; Li, Tian-Hua; Li, Xing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: m1464 - m1465
• a: 14.926 ± 0.004 Å
• b: 13.847 ± 0.004 Å
• c: 17.717 ± 0.005 Å
• α: 90°
• β: 96.919 ± 0.004°
• γ: 90°
• Cell volume: 3635.1 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0685
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes