Information card for entry 4311245

Structure parameters

• Formula: C24 H60 Ag8 Cl F6 O12 P7 Se12
• Calculated formula: C24 H60 Ag8 Cl F6 O12 P7 Se12
• SMILES: C(C)OP1(OCC)=[Se]2[Ag]3[Se]4P(OCC)(OCC)=[Se]5[Ag]6[Se]3P(OCC)(OCC)=[Se]3[Ag]2[Se]2[Ag]7[Se]1[Ag]4[Se]1=P(OCC)(OCC)[Se]7[Ag]4[Se](=P(OCC)(OCC)[Se]6[Ag]3[Se]4=P2(OCC)OCC)[Ag]51.[P](F)(F)(F)(F)(F)[F-].[Cl-]
• 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: 18.0784 ± 0.0015 Å
• b: 18.0784 ± 0.0015 Å
• c: 74.607 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 21117 ± 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: 0.0766
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No