Information card for entry 2018488

Structure parameters

• Chemical name: <i>cis</i>-diaquachlorido(5,6-dioxo-1,10-phenanthroline-2,9-dicarboxylic acid-κ^4^<i>O</i>^2^,<i>N</i>,<i>N</i>',<i>O</i>^9^)manganese(II) chloride dihydrate
• Formula: C14 H14 Cl2 Mn N2 O10
• Calculated formula: C14 H14 Cl2 Mn N2 O10
• SMILES: C1(c2ccc3c4c5c(C(=O)C3=O)ccc3C(=[O][Mn](Cl)([n]24)([n]53)([O]=1)([OH2])[OH2])O)O.[Cl-].O.O
• Title of publication: Synthesis and supramolecular networks of 5,6-dioxo-1,10-phenanthroline-2,9-dicarboxylic acid dihydrate and its first coordination compound <i>cis</i>-diaquachlorido(5,6-dioxo-1,10-phenanthroline-2,9-dicarboxylic acid-κ^4^<i>O</i>^2^,<i>N</i>,<i>N</i>',<i>O</i>^9^)manganese(II) chloride dihydrate
• Authors of publication: Jin, Shuang; Wen, Mei-Feng; Liu, Lu-Fang; Gao, Ming-Juan; Wu, Jian-Zhong
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: m135 - m138
• a: 17.195 ± 0.006 Å
• b: 12.411 ± 0.005 Å
• c: 17.569 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3749 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes