Information card for entry 7119845

Structure parameters

• Common name: [(L2)~12~Cu^I^~5~Cu^II^~11~(μ~4~-S)(μ~4~-O)~6~][ClO~4~]^.^4H~2~O
• Formula: C96 H120 Cl Cu16 N12 O14 S25
• Calculated formula: C96 H120 Cl Cu16 N12 O14 S25
• SMILES: C1C[N](=Cc2c(ccs2)C)[Cu]234[O]56[S]782CC[N](=Cc2sccc2C)[Cu]26[S]61[Cu]19%10%11%123[O]3%13%14[S]%15%161CC[N]([Cu]16%103[S]36CC[N](=Cc%10sccc%10C)[Cu]%13%151[S]1%10%13CC[N](=Cc%15sccc%15C)[Cu]%15%17%18%19[O]%20%211[Cu]1%22%143%10%18[S]39[Cu]9%10%1457[O]57[S]%182%10CC[N](=Cc2sccc2C)[Cu]7([S]%151CC[N](=Cc1c(ccs1)C)[Cu]6%225%18)[S]12%14[O]59[Cu]672[N](CC[S]2([Cu]9%10%14%2037[O]37%11[S]%119(CC[N](=Cc9sccc9C)[Cu]92%143[S]4%12CC[N](=Cc2sccc2C)[Cu]%167%119)[Cu]%13%19%21[N](CC[S]%176%10)=Cc2sccc2C)[Cu]85[N](CC1)=Cc1sccc1C)=Cc1c(ccs1)C)=Cc1sccc1C.[O-]Cl(=O)(=O)=O.O.O.O.O
• Title of publication: Mixed valence copper-sulfur clusters of highest nuclearity: a Cu8 wheel and a Cu16 nanoball.
• Authors of publication: Maji, Ram Chandra; Das, Partha Pratim; Bhandari, Anirban; Mishra, Saikat; Maji, Milan; Ghiassi, Kamran B.; Olmstead, Marilyn M.; Patra, Apurba K.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 23
• Pages of publication: 3334 - 3337
• a: 18.1253 ± 0.0007 Å
• b: 18.1253 ± 0.0007 Å
• c: 29.8697 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8498.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 159
• Hermann-Mauguin space group symbol: P 3 1 c
• Hall space group symbol: P 3 -2c
• Residual factor for all reflections: 0.1543
• Residual factor for significantly intense reflections: 0.1258
• Weighted residual factors for significantly intense reflections: 0.3432
• Weighted residual factors for all reflections included in the refinement: 0.3727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.427
• Diffraction radiation wavelength: 1.0332 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No