Information card for entry 7110285

Structure parameters

• Formula: C230 H180 F6 Ir6 N6 O12 P12 Re6 S2 Te8
• Calculated formula: C228 H180 Ir6 N6 O6 P12 Re6 Te8
• SMILES: C(#[O])[Ir]([N]#C[Re]1234567[Te]8[Re]9%10%11%12%132(C#[N][Ir](C#[O])([P](c2ccccc2)(c2ccccc2)c2ccccc2)[P](c2ccccc2)(c2ccccc2)c2ccccc2)[Re]2%14%15%1638(C#[N][Ir](C#[O])([P](c3ccccc3)(c3ccccc3)c3ccccc3)[P](c3ccccc3)(c3ccccc3)c3ccccc3)[Te]3[Re]8%17%18%102(C#[N][Ir](C#[O])([P](c2ccccc2)(c2ccccc2)c2ccccc2)[P](c2ccccc2)(c2ccccc2)c2ccccc2)([Te]9[Re]295%11%17([Te]1[Re]4%14382(C#[N][Ir](C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)([Te]%189)[Te]6%16)(C#[N][Ir](C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[Te]7%13)[Te]%12%15)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: [Re6Te8(CN)6][{Ir(CO)(PPh3)2}6](OTf)2 : a new Re6 cluster-supported iridium(i) compound
• Authors of publication: Kim, Youngmee; Kim, Sehye; Kim, Sung-Jin; Lee, Myung Ki; Kim, Mieock; Lee, Hyungeui; Chin, Chong Shik
• Journal of publication: Chemical Communications
• Year of publication: 2004
• Journal issue: 15
• Pages of publication: 1692 - 1693
• a: 21.6325 ± 0.0003 Å
• b: 21.6325 ± 0.0003 Å
• c: 48.8452 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 19795.5 ± 0.6 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 10
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1839
• Weighted residual factors for all reflections included in the refinement: 0.2042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.371
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No