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Information card for entry 1557512
Preview
| Coordinates | 1557512.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C168 H124 Cu4 N12 O20 |
|---|---|
| Calculated formula | C168 H124 Cu4 N12 O20 |
| SMILES | [Cu]1234([Cu]567([O]=CN(C)C)[O]=C(c8cccc(c8)C#Cc8cc(cc(c8)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%12ccc%13n(c%14c(c%13c%12)cccc%14)CC)C#Cc%12cccc(c%12)C(O6)=[O]3)O9)(OC(c3cccc(c3)C#Cc3cc(cc(c3)/C=N/c3ccc6n(c9c(c6c3)cccc9)CC)C#Cc3cccc(c3)C(=[O]7)O4)=[O]%10)([O]=CN(C)C)(O8)[O]=C(O%11)c3cccc(C#Cc4cc(C#Cc6cccc(C(=[O]2)O5)c6)cc(c4)/C=N/c2ccc4n(c5c(c4c2)cccc5)CC)c3)[O]=CN(C)C)/C=N/c2ccc3n(c4c(c3c2)cccc4)CC)O1)[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 | 20.979 ± 0.004 Å |
| b | 21.168 ± 0.004 Å |
| c | 23.76 ± 0.005 Å |
| α | 90° |
| β | 108.37 ± 0.03° |
| γ | 90° |
| Cell volume | 10014 ± 4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1807 |
| Residual factor for significantly intense reflections | 0.122 |
| Weighted residual factors for significantly intense reflections | 0.3456 |
| Weighted residual factors for all reflections included in the refinement | 0.3929 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| 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. |
1557512.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. |
1557512.cif |
| 249104 | 2020-03-06 | cif/ Adding structures of 1557506, 1557507, 1557508, 1557509, 1557510, 1557511, 1557512 via cif-deposit CGI script. |
1557512.cif |
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Users of the data should acknowledge the original authors of the
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