Information card for entry 2219118

Structure parameters

• Chemical name: Tetraaqua(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')manganese(II) di-μ-aqua-bis[aqua(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(5- sulfonatoisophthalato-κ<i>O</i>)manganate(II)] tetrahydrate
• Formula: C46 H54 Mn3 N6 O26 S2
• Calculated formula: C46 H54 Mn3 N6 O26 S2
• SMILES: C(=O)(c1cc(cc(c1)S(=O)(=O)[O-])C(=O)[O-])O[Mn]12([n]3ccccc3c3[n]1cccc3)([OH2])[OH2][Mn]1([n]3ccccc3c3[n]1cccc3)(OC(=O)c1cc(cc(c1)S(=O)(=O)[O-])C(=O)[O-])([OH2]2)[OH2].[Mn]1([n]2ccccc2c2[n]1cccc2)([OH2])([OH2])([OH2])[OH2].O.O.O.O
• Title of publication: Tetraaqua(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')manganese(II) di-μ-aqua-bis[aqua(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(5-sulfonatoisophthalato-κ<i>O</i>)manganate(II)] tetrahydrate
• Authors of publication: Zhang, Bing-Yu; Nie, Jing-Jing; Xu, Duan-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: m1003 - m1004
• a: 19.656 ± 0.004 Å
• b: 9.1286 ± 0.0017 Å
• c: 32.035 ± 0.006 Å
• α: 90°
• β: 96.584 ± 0.007°
• γ: 90°
• Cell volume: 5710.2 ± 1.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes