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Information card for entry 7242865
Preview
| Coordinates | 7242865.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C116 H88 Co14 N30 O31 S12 |
|---|---|
| Calculated formula | C116 H81 Co14 N30 O31 S12 |
| SMILES | [Co]12345[S]6c7c8[O]2[Co]29([S](c8ccc7)c7c8[O]2[Co]2%10%11%12[S](c8ccc7)c7c8[O]%10[Co]%10([S](c8ccc7)c7c([O]3%10)c6ccc7)([O]12)([O]=C(O%11)C)[n]1c2n5cnc(N)c2[n]([Co]2(OC(=O)C)[n]3c[n]5[Co]678[S]%10c%11c%13[O]6[Co]6%14%15([S](c%16c%17[O]%14[Co]%14%18%19([S](c%20c%21[O]%18[Co]%18([S](c%21ccc%20)c%20c([O]7%18)c%10ccc%20)([O]6%14)([O]=C(O%19)C)n6c5c3c(nc6)N)c%17ccc%16)n3cnc(N)c5[n]([Co](OC(=O)C)([n]6c7c(ncn9c7[n]%12c6)N)[n]6c7c9n([Co]%10%12%14%16[S]%17c%18c%19[O]%12[Co]%12%20%21([S](c%19ccc%18)c%18c%19[O]%20[Co]%20([S](c%22c%23[O]%20[Co]%20([S](c%24c([O]%14%20)c%17ccc%24)c%23ccc%22)([O]%10%12)([OH2])[n]9cnc7N)c%19ccc%18)([OH2])[n]7cnc(N)c9[n]2cn%21c79)[O]=C(O%16)C)c6)c[n]%15c35)c%13ccc%11)[O]=C(O8)C)c1)[O]=C(O4)C |
| Title of publication | Assembly of {Co14} nanoclusters from adenine-modified Co4-thiacalix[4]arene units |
| Authors of publication | Yu, Yanan; Wang, Zhao; Li, Ziping; Hang, Xinxin; Bi, Yanfeng |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 24 |
| Pages of publication | 4382 - 4388 |
| a | 15.8696 ± 0.0018 Å |
| b | 18.177 ± 0.002 Å |
| c | 33.267 ± 0.004 Å |
| α | 96.052 ± 0.004° |
| β | 95.278 ± 0.004° |
| γ | 108.469 ± 0.003° |
| Cell volume | 8970.9 ± 1.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.1029 |
| Residual factor for significantly intense reflections | 0.0623 |
| Weighted residual factors for significantly intense reflections | 0.163 |
| Weighted residual factors for all reflections included in the refinement | 0.1824 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.968 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267103 (current) | 2021-07-05 | cif/ Updating files of 7242862, 7242863, 7242864, 7242865 Original log message: Adding full bibliography for 7242862--7242865.cif. |
7242865.cif |
| 265233 | 2021-05-15 | cif/ Adding structures of 7242862, 7242863, 7242864, 7242865 via cif-deposit CGI script. |
7242865.cif |
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Users of the data should acknowledge the original authors of the
structural data.