Information card for entry 4500105

Structure parameters

• Formula: C94 H78 I2 N2 S15 Zn8
• Calculated formula: C94 H78 I2 N2 S15 Zn8
• SMILES: [Zn]12(Sc3ccccc3)[S]([Zn]34[S]([Zn]5([S]([Zn]6([S]2c2ccccc2)[S]([Zn]2([S]([Zn]7([S]1c1ccccc1)[S]([Zn]([S]3c1ccccc1)([S]([Zn]([S]5c1ccccc1)([S]2c1ccccc1)S467)c1ccccc1)[n]1cc(I)ccc1)c1ccccc1)c1ccccc1)Sc1ccccc1)c1ccccc1)c1ccccc1)[n]1cccc(I)c1)c1ccccc1)c1ccccc1
• Title of publication: Observation of in Situ Ligand Reactions during the Assembly of Crystalline Zn−S Clusters
• Authors of publication: Xie, Jingli; Batten, Stuart R.; Zou, Yang; Ren, Xiaoming
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 16
• a: 26.183 ± 0.012 Å
• b: 12.963 ± 0.006 Å
• c: 28.952 ± 0.013 Å
• α: 90°
• β: 91.984 ± 0.009°
• γ: 90°
• Cell volume: 9821 ± 8 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1176
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1513
• Weighted residual factors for all reflections included in the refinement: 0.1677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No