Information card for entry 2016839

Structure parameters

• Chemical name: Poly[hexaaquaocta-μ~3~-hydroxido-tetrakis(μ~3~-methylenedisulfonato)-μ~6~- oxido-hexaytterbium(III)]
• Formula: C4 H28 O39 S8 Yb6
• Calculated formula: C4 H28 O39 S8 Yb6
• SMILES: C1S(=O)(=O)O[Yb]2345([O]6789[Yb]%10%11%12%13%14%15[OH]2[Yb]2%16%176([OH]4[Yb]46%188([OH]8[Yb]%197([OH]%112)([OH]%164)([OH]%14[Yb]98([OH]3%10)([OH]56)([OH2])[OH2])([O]=S(CS(=O)(=O)O%19)(O[Yb]23456([O]789%10[Yb]%11%14%16%19([OH]2[Yb]2%207([O]=S(CS(=O)(=O)O%13)(O%12)=O)([OH]%14[Yb]7%12%139([OH]9[Yb]%148([OH]42)([OH]%207)([OH]6[Yb]%109([OH]3%11)([OH]%19%12)([OH2])[OH2])(OS(CS(=O)(=O)O%14)(=[O]%15)=O)[OH2])OS(=O)(=O)CS(=O)(=O)O%13)([OH2])[OH2])(OS(=O)(=O)CS(=O)(=O)O%16)[OH2])[O]=S(CS(=O)(=O)O5)(O%17)=O)=O)[OH2])OS(=O)(=O)CS(=O)(=O)O%18)([OH2])[OH2])(OS1(=O)=O)[OH2]
• Title of publication: Poly[hexaaquaocta-μ~3~-hydroxido-tetrakis(μ~3~-methylenedisulfonato)-μ~6~-oxido-hexaytterbium(III)]: the first lanthanide sulfonate containing a hexanuclear Ln‒hydroxide/oxide cluster synthesized <i>via</i> `ligand-controlled acidolysis' of lanthanide oxide
• Authors of publication: Zhang, Zai-Chao
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: m381 - m383
• a: 8.7633 ± 0.0002 Å
• b: 12.448 ± 0.0002 Å
• c: 16.2201 ± 0.0003 Å
• α: 90°
• β: 96.158 ± 0.001°
• γ: 90°
• Cell volume: 1759.17 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes