Information card for entry 4311246

Structure parameters

• Formula: C24 H61 Ag8 Br F6 O12.5 P7 Se12
• Calculated formula: C24 H60 Ag8 Br F6 O12.5 P7 Se12
• SMILES: CCOP1(OCC)=[Se]2[Ag]3[Se]4P(OCC)(OCC)=[Se]5[Ag]2[Se]2[Ag]6[Se]1[Ag]1[Se]3=P(OCC)(OCC)[Se]3[Ag]4[Se]4=P(OCC)(OCC)[Se]7[Ag]([Se](=P2(OCC)OCC)[Ag]54)[Se]6=P(OCC)(OCC)[Se]1[Ag]37.[P](F)(F)(F)(F)(F)[F-].O.[Br-]
• Title of publication: New Halide-Centered Discrete AgI8 Cubic Clusters Containing Diselenophosphate Ligands, {Ag8(X)[Se2P(OR)2]6}(PF6) (X = Cl, Br; R = Et, Pr,iPr): Syntheses, Structures, and DFT Calculations
• Authors of publication: C. W. Liu; Hsien-Chung Haia; Chiu-Mine Hung; Bidyut Kumar Santra; Ben-Jie Liaw; Zhenyang Lin; Ju-Chun Wang
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 4464 - 4470
• a: 18.0461 ± 0.0013 Å
• b: 18.0461 ± 0.0013 Å
• c: 75.366 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 21256 ± 4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 8
• 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: 0.0911
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No