Information card for entry 7202010

Structure parameters

• Formula: C32 H104 Cu2 I10 O27 S16 Y6
• Calculated formula: C32 H104 Cu2 I10 O27 S16 Y6
• SMILES: CS(C)=[O][Y]1234([O]=S(C)C)([O]=S(C)C)[OH]5[Y]678([O]=S(C)C)([OH2])([OH]2[Y]29%10([O]=S(C)C)([O]=S(C)C)([OH]1[Y]1%11%12([O]%13362[Y]2([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)([OH]91)([OH]7[Y]5%13([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)([OH]4%11)[OH]%122)[OH]8%10)([O]=S(C)C)([O]=S(C)C)[OH2])[O]=S(C)C)[O]=S(C)C.I[Cu]12[I][Cu]2(I)[I]1.[I-].[I-].[I-].[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: 14.2991 ± 0.001 Å
• b: 19.2999 ± 0.0015 Å
• c: 18.795 ± 0.00119 Å
• α: 90°
• β: 91.0374 ± 0.0035°
• γ: 90°
• Cell volume: 5186 ± 0.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• 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: 0.1456
• Residual factor for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections: 0.1139
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2006
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No