Information card for entry 2013016

Structure parameters

• Chemical name: aqua(1,10-phenanthroline-κ^2^N,N')(pyridine-2,6-dicarboxylato- κ^3^O^2^,N,O^6^)manganese(II) monohydrate
• Formula: C19 H15 Mn N3 O6
• Calculated formula: C19 H15 Mn N3 O6
• SMILES: c1ccc2ccc3c4[n]([Mn]56([n]1c24)([n]1c(cccc1C(=O)O6)C(=O)O5)[OH2])ccc3.O
• Title of publication: Aqua(dipicolinato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')manganese(II) monohydrate
• Authors of publication: Ma, Chengbing; Fan, Cheng; Chen, Changneng; Liu, Qiutian
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: m553 - m555
• a: 7.6006 ± 0.0006 Å
• b: 21.16 ± 0.0016 Å
• c: 11.4733 ± 0.0009 Å
• α: 90°
• β: 98.916 ± 0.001°
• γ: 90°
• Cell volume: 1822.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No