Information card for entry 7202011

Structure parameters

• Formula: C28 H100 Cu2 I12 O27 S14 Y6
• Calculated formula: C28 H100 Cu2 I12 O27 S14 Y6
• SMILES: CS(C)=[O][Y]1234([O]=S(C)C)([O]=S(C)C)[OH]5[Y]678([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)[OH]9[Y]%10%115([O]=S(C)C)([OH2])([OH2])[O]5%1228[Y]289([OH]6[Y]6%12([OH]17)([O]=S(C)C)([OH2])([OH2])[OH]3[Y]5([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)([OH]26)([OH]4%10)[OH]%118)([O]=S(C)C)([O]=S(C)C)[O]=S(C)C.I[Cu]([I-])[I-].[I-].[I-].[I-](I)I.I[Cu]([I-])[I-].[I-]
• Title of publication: Rare example of a polynuclear heterometallic yttrium(III)‒copper(I) iodide cluster with a [Y6(μ6-O)(μ3-OH)8]8+ core structure showing single crystal-to-single crystal transformation
• Authors of publication: Mishra, Shashank; Jeanneau, Erwann; Daniele, Stéphane; Hubert-Pfalzgraf, Liliane G.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 7
• Pages of publication: 814
• a: 23.9338 ± 0.0004 Å
• b: 18.2415 ± 0.0004 Å
• c: 23.8604 ± 0.0004 Å
• α: 90°
• β: 110.442 ± 0.0011°
• γ: 90°
• Cell volume: 9761.2 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• 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: 0.1043
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for all reflections: 0.1005
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0864
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No