Information card for entry 2019191

Structure parameters

• Chemical name: <i>catena</i>-Poly[[di-μ~2~-aqua-hexaaquabis(μ~3~-4-oxidopyridine-2,6-dicarboxylato)trimanganese(II)] trihydrate]
• Formula: C14 H26 Mn3 N2 O21
• Calculated formula: C14 H26 Mn3 N2 O21
• SMILES: [Mn]1234([O]([Mn]5([OH2]2)([OH2])([O]2[Mn]67([O](C(=O)c8[n]6c(C2=O)cc([O-])c8)[Mn]26(OC(=O)c8[n]6c(cc([O-])c8)C(=O)[O]72)([OH2])([OH2])[OH2])([OH2])([OH2])[OH2]5)[OH2])C(=O)c2[n]3c(cc([O-])c2)C(=O)[O]1[Mn]123([O]([Mn]([OH2]3)([OH2])[OH2])C(=O)c3[n]2c(cc([O-])c3)C(=O)[O]41)([OH2])[OH2])([OH2])[OH2].O.O.O.O.O.O.O.O
• Title of publication: <i>catena</i>-Poly[[di-μ~2~-aqua-hexaaquabis(μ~3~-4-oxidopyridine-2,6-dicarboxylato)trimanganese(II)] trihydrate]: a new one-dimensional coordination polymer based on a trinuclear Mn^II^ complex of chelidamic acid
• Authors of publication: Mirzaei, Masoud; Eshtiagh-Hosseini, Hossein; Karrabi, Zahra; Notash, Behrouz
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: 1140 - 1143
• a: 11.156 ± 0.002 Å
• b: 14.659 ± 0.003 Å
• c: 15.887 ± 0.003 Å
• α: 90°
• β: 96.07 ± 0.03°
• γ: 90°
• Cell volume: 2583.5 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No