Information card for entry 7704498

Structure parameters

• Formula: C268 H256 Ag30 Cu14 P4 S28
• Calculated formula: C268 H256 Ag30 Cu14 P4 S28
• SMILES: [Ag]12345[Ag]6789[Ag]%10%11%12%13[Ag]%14%15%16[Ag]%17%18%198[Ag]8%209%11[Ag]9%11%216[Ag]6%22%23%10[Ag]%10%24%251[Ag]1%26%27[Ag]%28%29%305[Ag]5%31%32%33[Ag]%34%35%362[Ag]2%3775[Ag]5%18%34[S]7([Ag]%31%352[S]%32([Cu]2([S]%37([Cu]%18%31%26%29[Ag]%261%28([S]%18([Cu]([S]%302c1cc(ccc1)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc(C)ccc1)[S]1([Ag]2%18%28%25[Ag]%25%29%30%22[Ag]%22%32[Cu]%11%27([S]%21([Cu]%11%21%279[Ag]9%34%35%12[Cu]%12%37%38([Ag]%39%40%41%13[Ag]%23%11([Ag]%11%13[Cu]%23%42%16[S]%16([Ag]%4336[Ag]34%10([Ag]46%10%24[Cu]%2412([Cu]%18([S]%10([Cu]%25%16%434[S]%29%11c1cc(ccc1)C)c1cc(ccc1)C)([S]%28%30c1cc(ccc1)C)[S]%24c1cc(ccc1)C)[S]36c1cc(ccc1)C)[S]%33([Ag][S]%23([Cu]12%15[Ag]%14%17([S]2([Cu]([S]%19([Cu]7([S]%361c1cccc(c1)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1)c1cccc(c1)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1)c1cccc(c1)C)([S]%37%40c1cccc(C)c1)[S]%13%42c1cc(C)ccc1)c1cccc(c1)C)c1cccc(c1)C)c1cc(ccc1)C)([S]%22%27c1cc(ccc1)C)[S]%41([Cu]9%12%39([S]%21%34c1cccc(c1)C)[S]%38c1cccc(c1)C)c1cccc(c1)C)[S]%20%35c1cccc(c1)C)c1cc(C)ccc1)([S]%26%32c1cccc(c1)C)[S]%31([Ag][S]85c1cccc(c1)C)c1cc(ccc1)C)c1cccc(c1)C)c1cccc(c1)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc(C)ccc1)c1cc(ccc1)C
• Title of publication: A novel geometric structure of a nanocluster with an irregular kernel: Ag₃₀Cu₁₄(TPP)₄(SR)₂₈.
• Authors of publication: Li, Jiale; Li, Hao; Yu, Haizhu; Chai, Jinsong; Li, Qinzhen; Song, Yongbo; Zhang, Zhongjie; Zhu, Manzhou
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 23
• Pages of publication: 7684 - 7687
• a: 21.347 ± 0.009 Å
• b: 22.304 ± 0.009 Å
• c: 34.107 ± 0.014 Å
• α: 96.042 ± 0.005°
• β: 91.353 ± 0.005°
• γ: 112.889 ± 0.005°
• Cell volume: 14840 ± 11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1625
• Residual factor for significantly intense reflections: 0.103
• Weighted residual factors for significantly intense reflections: 0.2839
• Weighted residual factors for all reflections included in the refinement: 0.3203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No