Information card for entry 2016230

Structure parameters

• Chemical name: Poly[aqua(μ~3~-benzene-1,2-dicarboxylato-κ^4^O,O':O':O'')bis(μ~3~- hydroxido)bis(μ~2~-isonicotinato-κ^2^O:O')dierbium(III) monohydrate
• Formula: C20 H18 Er2 N2 O12
• Calculated formula: C20 H18 Er2 N2 O12
• SMILES: [Er]123456([OH2])[O]7C(c8c(cccc8)C(=O)O1)=[O][Er]187([O]=C(O6)c6ccncc6)[OH]5[Er]567([OH]8)([OH2])([O]=C(O1)c1ccncc1)[OH]2[Er]1([OH]3)([O]=C(O4)c2ccncc2)(OC(=[O]5)c2ccncc2)[O]=C([O]71)c1c(cccc1)C(=O)O6.O.O
• Title of publication: Poly[aqua(μ~3~-benzene-1,2-dicarboxylato)bis(μ~3~-hydroxido)bis(μ~2~-isonicotinato)dierbium(III) monohydrate] and the thulium analogue
• Authors of publication: Guo-Ming Wang; Hai-Lan Huang; Hui Li; Qing-Hua Zheng
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: m531 - m533
• a: 7.2706 ± 0.0005 Å
• b: 24.278 ± 0.0004 Å
• c: 13.3668 ± 0.0002 Å
• α: 90°
• β: 100.708 ± 0.004°
• γ: 90°
• Cell volume: 2318.36 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No