Information card for entry 2021511

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[diaqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')magnesium]-μ-2-(3,4-dichlorophenyl)acetato-κ^2^<i>O</i>:<i>O</i>'] 2-(3,4-dichlorophenyl)acetate monohydrate]
• Formula: C28 H24 Cl4 Mg N2 O7
• Calculated formula: C28 H24 Cl4 Mg N2 O7
• SMILES: [Mg]1([n]2cccc3ccc4ccc[n]1c4c23)(OC(=O)Cc1ccc(Cl)c(Cl)c1)([OH2])([OH2])[O]=C(O[Mg]1([n]2cccc3ccc4ccc[n]1c4c23)([OH2])[OH2])Cc1ccc(Cl)c(Cl)c1.Clc1c(Cl)ccc(CC(=O)[O-])c1.O.Clc1c(Cl)ccc(CC(=O)[O-])c1.O
• Title of publication: Crystal structure, shape analysis and bioactivity of new Li^I^, Na^I^ and Mg^II^ complexes with 1,10-phenanthroline and 2-(3,4-dichlorophenyl)acetic acid
• Authors of publication: Shah, Syed Raza; Shah, Zarbad; Ullah, Najeeb; Hussain, Javid; Al-Harrasi, Rashid; Khan, Ajmal; Rawson, Jeremy M.; Al-Harrasi, Ahmed; Anwar, Muhammad U.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 3
• a: 8.3889 ± 0.0004 Å
• b: 11.9459 ± 0.0006 Å
• c: 29.163 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2922.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No