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Information card for entry 7035555
Preview
| Coordinates | 7035555.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Cu14](4) |
|---|---|
| Formula | C122 H112 Cu14 N20 O56 |
| Calculated formula | C122 H112 Cu14 N20 O56 |
| SMILES | c12[O][Cu]34[N]5[O]6[Cu]789[N](=Cc%10c([O]49)cccc%10)c4ccccc4C4=[N]8[O]([Cu]6(OC=5c5c([N]3=Cc2cccc1)cccc5)([O]=N(=O)O7)[OH2])[Cu]1([O]2[N]3[Cu]56([N](c7c(C=3O1)cccc7)=Cc1ccccc1[O]6[Cu]13Oc6ccccc6C=[N]1c1ccccc1C1=[N]3[O]5[Cu]2(O1)(ON(=O)=O)[OH]C)[OH]C)(O4)[OH]C.CO.O.OC.O.O.O |
| Title of publication | Molecular Pac-Man and Tacos: layered Cu(ii) cages from ligands with high binding site concentrations. |
| Authors of publication | McDonald, Cecelia; Williams, David W.; Comar, Priyanka; Coles, Simon J.; Keene, Tony D.; Pitak, Mateusz B.; Brechin, Euan K.; Jones, Leigh F. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 29 |
| Pages of publication | 13359 - 13368 |
| a | 18.989 ± 0.004 Å |
| b | 13.838 ± 0.003 Å |
| c | 26.748 ± 0.005 Å |
| α | 90° |
| β | 91.05 ± 0.03° |
| γ | 90° |
| Cell volume | 7027 ± 2 Å3 |
| Cell temperature | 149.9 ± 0.2 K |
| Ambient diffraction temperature | 149.9 ± 0.2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1348 |
| Residual factor for significantly intense reflections | 0.0948 |
| Weighted residual factors for significantly intense reflections | 0.2104 |
| Weighted residual factors for all reflections included in the refinement | 0.2302 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7035555.cif |
| 153212 | 2015-08-08 | cif/ Updating files of 7035553, 7035554, 7035555, 7035556, 7035557, 7035558 Original log message: Adding full bibliography for 7035553--7035558.cif. |
7035555.cif |
| 139628 | 2015-06-25 | cif/ Adding structures of 7035553, 7035554, 7035555, 7035556, 7035557, 7035558 via cif-deposit CGI script. |
7035555.cif |
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Users of the data should acknowledge the original authors of the
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