Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4121797
Preview
Coordinates | 4121797.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C342 H284 Au12 Cu32 F90 P4 S30 |
---|---|
Calculated formula | C306 H200 Au12 Cu32 F90 P4 S30 |
SMILES | c1(ccc(cc1)C(F)(F)F)[S]12[Cu]3456789%10[S]%11(c%12ccc(cc%12)C(F)(F)F)[Cu]%12%13%14%15%16%175[S]5(c%18ccc(cc%18)C(F)(F)F)[Cu]%18%19%20%21%22%23%24%13[Au]%13%25%26%27%28%293%12[Au]3%12%30%31%32%33%344[Cu]4%35%36%3716%13[S]1([Cu]6%135%18[S](c5ccc(cc5)C(F)(F)F)[Cu]5%18%24%13[S]%19(c%13ccc(cc%13)C(F)(F)F)[Cu]%13%19%24%38%39%40%22[S]%22(c%41ccc(cc%41)C(F)(F)F)[Cu]%41%42%43%44%45%46%47%39[Au]%39%48%49%50%51%52%53%54[Au]%55%56%57%58%59%60%61%62[Au]%63%64%65%66%67%683%39[Au]3%39%697%15%27%30%49[Au]7%15%16%21%28%24%42%50[Au]%16%21%24%27%28%20%25%13[Au]%13%20%25%30%42%26%124[Au]4%12%26%49%50%70%56%21[Au]%21%56%19%41%48%557%16[Cu]7%16%19%41%48%55%58%12[S]%12(c%58ccc(cc%58)C(F)(F)F)[Cu]%58%71%43%52%61%56%41[S]%41(c%43ccc(cc%43)C(F)(F)F)[Cu]%43%52%56%61%54%62%68%71[S]%54(c%62ccc(cc%62)C(F)(F)F)[Cu]%62%68%51%67%39%52([Cu]%39%51%52%678%33%663[Cu]38%33%66%32%65([S]%32(c%65ccc(cc%65)C(F)(F)F)[Cu]%65%71%72%73%60%64%43%33[S](c%33ccc(cc%33)C(F)(F)F)([Cu]%33%43%60%59%26%16%71[S]7(c7ccc(cc7)C(F)(F)F)[Cu]7%16%26%48[Cu]%48%59%38%24%49%21%19([Cu]%19%21%27%20%50([S]5(c5ccc(cc5)C(F)(F)F)[Cu]%23%29%3716%18%28%42%21)([Cu]156%18%20%30%70%60[S]%33(c%21ccc(cc%21)C(F)(F)F)[Cu]%21%23%24%20[S]3(c3ccc(cc3)C(F)(F)F)[Cu]3%34%35%25%665%21([Au]%31%57%63%1348%65%431)[S]%36(c1ccc(C(F)(F)F)cc1)[Cu]%18%243([S]%196c1ccc(cc1)C(F)(F)F)[S]%23c1ccc(cc1)C(F)(F)F)[S]7%48c1ccc(cc1)C(F)(F)F)[S]%40(c1ccc(cc1)C(F)(F)F)[Cu]%55%12%26%59[S]%16c1ccc(cc1)C(F)(F)F)[Cu]1%41%56%72[S](c3ccc(cc3)C(F)(F)F)[Cu]%61%54%32%731)[S]%39(c1ccc(cc1)C(F)(F)F)[Cu]12%10%67[S](c2ccc(cc2)C(F)(F)F)[Cu]9%11%521[S]%62%51c1ccc(cc1)C(F)(F)F)[Cu]123%17%44%53%69%15[S]%14(c4ccc(cc4)C(F)(F)F)[Cu]4%22%473[S](c3ccc(cc3)C(F)(F)F)[Cu]%4624([S]%681c1ccc(cc1)C(F)(F)F)[S]%45%58c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
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 | 25.9452 ± 0.001 Å |
b | 23.5533 ± 0.0006 Å |
c | 30.3915 ± 0.0008 Å |
α | 90° |
β | 95.45 ± 0.003° |
γ | 90° |
Cell volume | 18488.1 ± 1 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.1232 |
Residual factor for significantly intense reflections | 0.0956 |
Weighted residual factors for significantly intense reflections | 0.2476 |
Weighted residual factors for all reflections included in the refinement | 0.2857 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.972 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4121797.html
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.