Information card for entry 2018036

Structure parameters

• Chemical name: <i>catena</i>-Poly[hexaaquamagnesium(II) [bis(μ~3~-5-nitro-2-oxidoisophthalato)dicopper(II)] dihydrate]
• Formula: C16 H20 Cu2 Mg N2 O22
• Calculated formula: C16 H20 Cu2 Mg N2 O22
• SMILES: [Cu]123[O](c4c(C(=O)O3)cc(N(=O)=O)cc4C(=O)O3)[Cu]34[O]2c2c(C(=O)O4)cc(N(=O)=O)cc2C(O1)=O.[Mg]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O
• Title of publication: <i>catena</i>-Poly[hexaaquamagnesium(II) [bis(μ~3~-5-nitro-2-oxidoisophthalato)dicopper(II)] dihydrate]
• Authors of publication: Li, Shi-Jie; Song, Wen-Dong; Miao, Dong-Liang; Ma, De-Yun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: m105 - m107
• a: 5.0936 ± 0.0008 Å
• b: 9.832 ± 0.0013 Å
• c: 12.8114 ± 0.0014 Å
• α: 73.952 ± 0.001°
• β: 78.679 ± 0.001°
• γ: 83.706 ± 0.002°
• Cell volume: 603.55 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0475
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes