Information card for entry 2008229

Structure parameters

• Chemical name: (saccharinato)aquabis(2,2'-bipyridene)manganese(II)saccharinate
• Formula: C34 H26 Mn N6 O7 S2
• Calculated formula: C34 H26 Mn N6 O7 S2
• SMILES: [Mn]12([OH2])(N3S(=O)(=O)c4c(C3=O)cccc4)([n]3ccccc3c3[n]1cccc3)[n]1ccccc1c1[n]2cccc1.S1(=O)(=O)[N-]C(=O)c2ccccc12
• Title of publication: The first manganese(II) compound with the saccharinate ligand present both in the complex cation and as the counter-ion: [Mn(bipy)~2~(sac)(H~2~O)]^+^^.^sac^{-^}
• Authors of publication: Dillon, Keith B.; Bilton, Clair; Howard, Judith A. K.; Hoy, Vanessa J.; Deng, Robert M. K.; Sethatho, David T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 3
• Pages of publication: 330 - 332
• a: 7.7544 ± 0.0002 Å
• b: 31.6493 ± 0.001 Å
• c: 13.2174 ± 0.0004 Å
• α: 90°
• β: 93.004 ± 0.001°
• γ: 90°
• Cell volume: 3239.37 ± 0.16 ų
• Cell temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for significantly intense reflections: 1.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No