Information card for entry 4104841

Structure parameters

• Formula: C27 H63 Cu8 F7 O12 P7 Se12
• Calculated formula: C27 H63 Cu8 F7 O12 P7 Se12
• SMILES: C(C)OP1(OCC)=[Se]2[Cu]3[Se]4P(=[Se]5[Cu]2[Se]2P(OCC)(OCC)=[Se]6[Cu]75[F]5[Cu]89[Se]%10=P(OCC)(OCC)[Se]%11[Cu]6[Se]8=P(OCC)(OCC)[Se]7[Cu]4[Se]9=P(OCC)(OCC)[Se]3[Cu]%10[Se]1[Cu]25%11)(OCC)OCC.[P](F)(F)(F)(F)(F)[F-].c1ccccc1
• Title of publication: Octanuclear Copper(I) Clusters Inscribed in a Se12 Icosahedron: Anion-Induced Modulation of the Core Size and Symmetry
• Authors of publication: C. W. Liu; Bijay Sarkar; Yao-Jheng Huang; Ping-Kuei Liao; Ju-Chun Wang; Jean-Yves Saillard; Samia Kahlal
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 11222 - 11233
• a: 17.7369 ± 0.0008 Å
• b: 17.7369 ± 0.0008 Å
• c: 72.654 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 19794.5 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1568
• Weighted residual factors for all reflections included in the refinement: 0.1812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No