Information card for entry 2221895

Structure parameters

• Chemical name: Bis(μ-5-carboxylato-1-carboxylatomethyl-2-oxidopyridinium)- κ^2^<i>O</i>^5^:<i>O</i>^1^;κ^2^<i>O</i>^1^:<i>O</i>^5^- [diaqua(phenanthroline-κ^2^<i>N</i>,<i>N</i>')manganese(II)] dihydrate
• Formula: C40 H38 Mn2 N6 O16
• Calculated formula: C40 H38 Mn2 N6 O16
• SMILES: C1C(=O)O[Mn]2([n]3cccc4ccc5ccc[n]2c5c34)(OC(=O)c2ccc(=O)n(CC(=O)O[Mn]3([n]4cccc5c4c4[n]3cccc4cc5)(OC(=O)c3cn1c(=O)cc3)([OH2])[OH2])c2)([OH2])[OH2].O.O
• Title of publication: Bis(μ-5-carboxylato-1-carboxylatomethyl-2-oxidopyridinium)-κ^2^<i>O</i>^5^:<i>O</i>^1^;κ^2^<i>O</i>^1^:<i>O</i>^5^-[diaqua(phenanthroline-κ^2^<i>N</i>,<i>N</i>')manganese(II)] dihydrate
• Authors of publication: Jiang, Mei-Xiang; Feng, Yun-Long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: m654
• a: 7.7726 ± 0.0011 Å
• b: 9.9519 ± 0.0014 Å
• c: 15.411 ± 0.003 Å
• α: 98.744 ± 0.01°
• β: 103.553 ± 0.01°
• γ: 110.252 ± 0.007°
• Cell volume: 1051.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes