Information card for entry 2102526

Structure parameters

• Chemical name: bis((mu!2$-Chloro)-diaqua-(2,4-pentanedione-O,O')-magnesium) diaqua-bis(2,4-pe ntanedione-O,O')-magnesium dichloride
• Formula: C20 H44 Cl6 Mg3 O14
• Calculated formula: C20 Cl6 Mg3 O14
• SMILES: C1(C)=[O][Mg]2([OH2])([OH2])([O]=C(C1)C)[Cl][Mg]1([OH2])([OH2])([O]=C(C)CC(C)=[O]1)[Cl]2.C1(=[O][Mg]2([OH2])([OH2])([O]=C(C1)C)[O]=C(CC(=[O]2)C)C)C.[Cl-].[Cl-].[Cl-].[Cl-]
• Title of publication: 30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum
• Authors of publication: Prof. Clemente Dore Augusto; Prof. Marzotto Armando
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: 287 - 292
• a: 13.303 ± 0.003 Å
• b: 7.835 ± 0.002 Å
• c: 18.169 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1893.7 ± 0.8 ų
• Cell temperature: 0 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 53
• Hermann-Mauguin space group symbol: P m n a
• Hall space group symbol: -P 2ac 2
• Residual factor for all reflections: 0.166
• Residual factor for significantly intense reflections: 0.129
• Weighted residual factors for significantly intense reflections: 0.4471
• Weighted residual factors for all reflections included in the refinement: 0.4726
• Goodness-of-fit parameter for all reflections included in the refinement: 2.65
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No