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Information card for entry 4121794
Preview
Coordinates | 4121794.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C290 H272 Au14 Cl4 Cu32 F96 N4 O6 S32 |
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Calculated formula | C288 H272 Au14 Cu32 F96 N4 S32 |
SMILES | c1(ccc(C(F)(F)F)cc1)[S]1[Au]23[S](c4ccc(cc4)C(F)(F)F)[Cu]4562[S]2(c7ccc(cc7)C(F)(F)F)[Cu]7896[Au]6%10%11%12%13%14%15%16[Au]%17%18%19%20%21%22%23%24[Au]%25%26%27%28%29%30%31%32[Au]%33%34%35%36%37%38%39%40[Au]%41%42%43%4476%17%25[Au]67%17%25%458%10%33[Cu]85%34%41[S]4(c4ccc(cc4)C(F)(F)F)[Cu]4%30%37%42[S]5(c%10ccc(cc%10)C(F)(F)F)[Cu]%10%30%33%31%38[S]%31(c%34ccc(cc%34)C(F)(F)F)[Cu]%34%37%38%27[S]%27(c%41ccc(cc%41)C(F)(F)F)[Cu]%41%42%46[S]%47([Cu]%48%49%50%51[S]%52(c%53ccc(cc%53)C(F)(F)F)[Cu]%53%54%10%31[S](c%10ccc(cc%10)C(F)(F)F)[Cu]%105%33%54[S]5(c%31ccc(cc%31)C(F)(F)F)[Cu]%31%39%52%53%10[Au]%10%33%28%35%30%34%41%49[Au]%28%30%34%35%367%50%31[Cu]7%31%36%39%41[S]%48(c%48ccc(cc%48)C(F)(F)F)[Cu]%48%49%50%36[S]%36(c%52ccc(cc%52)C(F)(F)F)[Cu]%40%175%34[S]8(c5ccc(cc5)C(F)(F)F)[Cu]13[S]9(c1ccc(cc1)C(F)(F)F)[Cu]13%15%45[S]5(c8ccc(cc8)C(F)(F)F)[Cu]8%31%49([S]%48c9ccc(cc9)C(F)(F)F)[S]7([Cu]79%15%17[S]%31(c%34ccc(cc%34)C(F)(F)F)[Cu]%34%40%45%48%11[Cu]%11%49%52%31[S](c%31ccc(cc%31)C(F)(F)F)[Cu]%31%48%52([Cu]%48%52%12%18%49[S]%11(c%11ccc(cc%11)C(F)(F)F)[Cu]%11%12%18%19[S]%19(c%49ccc(cc%49)C(F)(F)F)[Cu]%49%27[S](c%27ccc(C(F)(F)F)cc%27)[Au]%27%49[S](c%49ccc(cc%49)C(F)(F)F)[Cu]%49%47%27[S]7(c7ccc(cc7)C(F)(F)F)[Cu]7%27%19%49[Au]%19%47%14%21%15%40%48%11[Au]%136%28%3919%34([Au]%42%51%10%30%41%177%19[Au]%22%29%37%46%33%12%27%47[Cu]167%20%26[S]%18(c9ccc(cc9)C(F)(F)F)[Cu]9%10%117[Cu]7%24%32%44([S]9(c9ccc(cc9)C(F)(F)F)[Cu]2%16%23%43[S]%31%52c2ccc(cc2)C(F)(F)F)[S]4(c2ccc(cc2)C(F)(F)F)[Cu]6%117([S]%10c2ccc(cc2)C(F)(F)F)[S]%381c1ccc(cc1)C(F)(F)F)[Cu]%25%35%50%3658)[S]3%45c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC |
Title of publication | Structural Evolution of Atomically Precise Thiolated Bimetallic [Au12+nCu32(SR)30+n](4-) (n = 0, 2, 4, 6) Nanoclusters. |
Authors of publication | Yang, Huayan; Wang, Yu; Yan, Juanzhu; Chen, Xi; Zhang, Xin; Häkkinen, Hannu; Zheng, Nanfeng |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2014 |
Journal volume | 136 |
Journal issue | 20 |
Pages of publication | 7197 - 7200 |
a | 20.7601 ± 0.0007 Å |
b | 23.6955 ± 0.0007 Å |
c | 23.7758 ± 0.0007 Å |
α | 108.611 ± 0.003° |
β | 105.491 ± 0.003° |
γ | 107.174 ± 0.003° |
Cell volume | 9710.3 ± 0.7 Å3 |
Cell temperature | 100.01 ± 0.1 K |
Ambient diffraction temperature | 173.01 ± 0.1 K |
Number of distinct elements | 9 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1044 |
Residual factor for significantly intense reflections | 0.0834 |
Weighted residual factors for significantly intense reflections | 0.2483 |
Weighted residual factors for all reflections included in the refinement | 0.2785 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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