Information card for entry 2014199

Structure parameters

• Chemical name: Hexaaquamagnesium(II) (μ-2,6-bis{[bis(carboxylatomethyl)amino]methyl}-4- chlorophenolato)bis[diaquamagnesium(II)] decahydrate
• Formula: C32 H96 Cl2 Mg5 N4 O52
• Calculated formula: C32 H96 Cl2 Mg5 N4 O52
• SMILES: c12c3CN4CC(O[Mg]([O]1[Mg]1(OC(=O)CN(Cc2cc(c3)Cl)CC(=O)O1)([OH2])[OH2])([OH2])([OH2])OC(=O)C4)=O.[Mg]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O.O.O.O.O.O.O.c1(cc2c3c(c1)CN1CC(=O)O[Mg]([O]3[Mg]3(OC(=O)CN(C2)CC(=O)O3)([OH2])[OH2])(OC(=O)C1)([OH2])[OH2])Cl.O.O.O.O.O.O.O.O.O.O
• Title of publication: Hemi[hexaaquamagnesium(II)] (μ-2,6-bis{[bis(carboxylatomethyl)amino]methyl}-4-chlorophenolato)bis[diaquamagnesium(II)] decahydrate
• Authors of publication: Gao, Fei; Meng, Bian-Hong; Wei, Yi-Bin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: m360 - m362
• a: 9.871 ± 0.002 Å
• b: 13.119 ± 0.003 Å
• c: 13.438 ± 0.003 Å
• α: 88.421 ± 0.003°
• β: 84.029 ± 0.002°
• γ: 84.05 ± 0.003°
• Cell volume: 1721.2 ± 0.7 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes