Information card for entry 7011659

Structure parameters

• Formula: C36 H84 Cu8 O12 P6 Se13
• Calculated formula: C36 H84 Cu8 O12 P6 Se13
• SMILES: [Cu]123[Se]456789[Cu]%10%11[Se]%12=P(OCCC)(OCCC)[Se]1[Cu]18[Se]8=P(OCCC)(OCCC)[Se]2[Cu]27[Se](=P(OCCC)(OCCC)[Se]3%10)[Cu]34[Se]4[Cu]57[Se](=P(OCCC)(OCCC)[Se]1[Cu]6%12[Se]7=P(OCCC)(OCCC)[Se]3%11)[Cu]98[Se]2=P4(OCCC)OCCC
• Title of publication: Characterization of Cu11(??9-Se)(??3-I)3[Se2P(OR)2]6 (R = Pr, Pri) by X-ray diffraction and multinuclear NMRMetal dialkyl diselenophosphates. Part 6. For part 5, see ref. 21.
• Authors of publication: Liu, Chen-Wei; Hung, Chiu-Mine; Wang, Ju-Chung; Keng, Tai-Chiun
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 18
• Pages of publication: 3482
• a: 22.7362 ± 0.0008 Å
• b: 22.7362 ± 0.0008 Å
• c: 12.3205 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5515.6 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.1625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No