Information card for entry 4311247

Structure parameters

• Formula: C36 H84 Ag8 Cl F6 O12 P7 Se12
• Calculated formula: C36 H84 Ag8 Cl F6 O12 P7 Se12
• SMILES: [P](F)(F)(F)(F)(F)[F-].[Ag]12[Se]3P(OCCC)(OCCC)=[Se]4[Ag]5[Se]6[Ag]7[Se](P(OCCC)(OCCC)=[Se]25)[Ag]2[Se]1=P(OCCC)(OCCC)[Se]1[Ag]5[Se]2=P(OCCC)(OCCC)[Se]7[Ag]2[Se]5=P(OCCC)(OCCC)[Se]([Ag]31)[Ag]4[Se]2=P6(OCCC)OCCC.[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: 22.053 ± 0.002 Å
• b: 22.053 ± 0.002 Å
• c: 14.15 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5959.7 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No