Information card for entry 2207778

Structure parameters

• Chemical name: Di-μ-sulfato-κ^3^O,O':O'';κ^3^O,O':O''-bis{aqua[2,4,6-tris(2-pyridyl)- 1,3,5-triazine-κ^3^N^1^,N^2^,N^6^]manganese(II)} tetrahydrate
• Formula: C36 H36 Mn2 N12 O14 S2
• Calculated formula: C36 H36 Mn2 N12 O14 S2
• SMILES: [Mn]1234(OS(=[O]3)(=O)O[Mn]356([n]7ccccc7c7[n]3c(c3[n]5cccc3)nc(n7)c3ncccc3)(OS(=[O]6)(=O)O4)[OH2])([OH2])[n]3ccccc3c3[n]1c(c1[n]2cccc1)nc(n3)c1ncccc1.O.O.O.O
• Title of publication: Di-μ-sulfato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>'';κ^3^<i>O</i>,<i>O</i>':<i>O</i>''-bis{aqua[2,4,6-tris(2-pyridyl)-1,3,5-triazine-κ^3^<i>N</i>^1^,<i>N</i>^2^,<i>N</i>^6^]manganese(II)} tetrahydrate
• Authors of publication: M. Enriqueta Díaz de Vivar; Sergio Baggio; María Teresa Garland; Ricardo Baggio
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: m141 - m143
• a: 8.8737 ± 0.0016 Å
• b: 10.5634 ± 0.0019 Å
• c: 12.587 ± 0.002 Å
• α: 103.566 ± 0.003°
• β: 97.981 ± 0.003°
• γ: 110.409 ± 0.003°
• Cell volume: 1042.9 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.1056
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes