Information card for entry 2209936

Structure parameters

• Chemical name: Bis(μ-3-sulfonatobenzoato)bis[bis(2,2'-bipyridine)manganese(II)] dihydrate
• Formula: C54 H44 Mn2 N8 O12 S2
• Calculated formula: C54 H44 Mn2 N8 O12 S2
• SMILES: c1cccc2[n]1[Mn]13([n]4ccccc4c4[n]1cccc4)([O]=C(c1cc(S(=O)(=O)[O-])ccc1)O[Mn]14([n]5ccccc5c5cccc[n]15)([n]1ccccc1c1[n]4cccc1)[O]=C(O3)c1cc(S(=O)(=O)[O-])ccc1)[n]1c2cccc1.O.O
• Title of publication: Bis(μ-3-sulfonatobenzoato)bis[bis(2,2'-bipyridine)manganese(II)] dihydrate
• Authors of publication: Miao, Xiao-He; Zhu, Long-Guan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: m1835 - m1837
• a: 10.1223 ± 0.0015 Å
• b: 12.0573 ± 0.0017 Å
• c: 12.3757 ± 0.0018 Å
• α: 62.927 ± 0.002°
• β: 79.505 ± 0.002°
• γ: 72.4 ± 0.002°
• Cell volume: 1280.2 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0691
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes