Information card for entry 7040647

Structure parameters

• Formula: C50 H76 Cl6 Ir6 S6 Sn2
• Calculated formula: C50 H76 Cl6 Ir6 S6 Sn2
• SMILES: [CH]12=[CH]3CC[CH]4=[CH](CC2)[Ir]256134[S]1[Ir]34785([S]2[Ir]25914([S]1[Sn]4(Cl)[S]([Ir]%10%11%12%13%14([S]%15[Ir]%16%17%18%194([CH]4CC[CH]%16=[CH]%17CC[CH]%18=4)[S]%10[Ir]4%10%16%14%15%19[CH]%14CC[CH]4=[CH]%10CC[CH]%16=%14)[CH]4CC[CH]%11=[CH]%12CC[CH]%13=4)[Sn]61Cl)[CH]1CC[CH]2=[CH]5CC[CH]9=1)[CH]1=[CH]3CC[CH]8=[CH]7CC1.C(Cl)Cl.C(Cl)Cl
• Title of publication: {[Ir3(cod)3(μ3-S)2](μ3-S)SnCl}2 - a ternary Ir-Sn-S cluster with the iridium atoms in three different chemical environments.
• Authors of publication: Leusmann, Eliza; Geringer, Eugenie; Weinert, Bastian; Dehnen, Stefanie
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 39
• Pages of publication: 15298 - 15302
• a: 10.13 ± 0.004 Å
• b: 10.979 ± 0.004 Å
• c: 13.757 ± 0.004 Å
• α: 108.21 ± 0.02°
• β: 89.91 ± 0.03°
• γ: 90.32 ± 0.03°
• Cell volume: 1453.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2198
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 0.739
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No