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Information card for entry 1557506
Preview
| Coordinates | 1557506.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C140 H104 Cu4 N8 O20 |
|---|---|
| Calculated formula | C140 H104 Cu4 N8 O20 |
| SMILES | [Cu]1234([Cu]567([O]=C(c8cccc(c8)C#Cc8cc(cc(c8)/C=N/c8ccccc8C)C#Cc8cccc(c8)C8=[O][Cu]9%10%11([Cu]([O]=C(c%12cccc(c%12)C#Cc%12cc(cc(c%12)/C=N/c%12ccccc%12C)C#Cc%12cccc(c%12)C(=[O]3)O6)O9)(OC(c3cccc(c3)C#Cc3cc(cc(c3)/C=N/c3ccccc3C)C#Cc3cccc(c3)C(O4)=[O]7)=[O]%10)([O]=CN(C)C)(O8)[O]=C(O%11)c3cccc(C#Cc4cc(C#Cc6cccc(C(O5)=[O]2)c6)cc(c4)/C=N/c2ccccc2C)c3)[O]=CN(C)C)O1)[O]=CN(C)C)[O]=CN(C)C |
| Title of publication | On/off porosity switching and post-assembly modifications of Cu4L4 metal‒organic polyhedra |
| Authors of publication | Bloch, Witold M.; Babarao, Ravichandar; Schneider, Matthew L. |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 14 |
| Pages of publication | 3664 - 3671 |
| a | 14.987 ± 0.003 Å |
| b | 16.858 ± 0.003 Å |
| c | 17.478 ± 0.004 Å |
| α | 116.53 ± 0.03° |
| β | 107.31 ± 0.03° |
| γ | 93.21 ± 0.03° |
| Cell volume | 3679 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0511 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.1265 |
| Weighted residual factors for all reflections included in the refinement | 0.1324 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 257356 (current) | 2020-10-06 | cif/ Updating files of 1557506, 1557507, 1557508, 1557509, 1557510, 1557511, 1557512 Original log message: Adding full bibliography for 1557506--1557512.cif. |
1557506.cif |
| 251600 | 2020-05-05 | cif/ Updating files of 1557506, 1557507, 1557508, 1557509, 1557510, 1557511, 1557512 Original log message: Adding full bibliography for 1557506--1557512.cif. |
1557506.cif |
| 249104 | 2020-03-06 | cif/ Adding structures of 1557506, 1557507, 1557508, 1557509, 1557510, 1557511, 1557512 via cif-deposit CGI script. |
1557506.cif |
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Users of the data should acknowledge the original authors of the
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