Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4325916
Preview
| Coordinates | 4325916.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C45 H67 Cu5 Ho N12 O25 |
|---|---|
| Calculated formula | C45 H50 Cu5 Ho N12 O26 |
| SMILES | [Ho]12345([OH2])([O]6[Cu]78OC9=[N]6[Cu]6([O]1[N]1=C(O6)[C@@H]([NH2][Cu]61[O]2[N]1=C(O6)[C@@H]([NH2][Cu]21[O]3[N]1=C(O2)[C@@H]([NH2][Cu]21([O]4[N]7=C(O2)[C@@H]([NH2]8)Cc1ccccc1)[OH2])Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)[NH2][C@H]9Cc1ccccc1)ON(=[O]5)=O.N(=O)(=O)[O-].O.O.O.O.O.O.O.O |
| Title of publication | Effects of the Central Lanthanide Ion Crystal Radius on the 15-MCCuII(N)pheHA-5 Structure |
| Authors of publication | Curtis M. Zaleski; Choong-Sun Lim; Annabel D. Cutland-Van Noord; Jeff W. Kampf; Vincent L. Pecoraro |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2011 |
| Journal volume | 50 |
| Pages of publication | 7707 - 7717 |
| a | 19.244 ± 0.002 Å |
| b | 19.244 ± 0.002 Å |
| c | 18.344 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6793.4 ± 1.5 Å3 |
| Cell temperature | 158 ± 2 K |
| Ambient diffraction temperature | 158 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 76 |
| Hermann-Mauguin space group symbol | P 41 |
| Hall space group symbol | P 4w |
| Residual factor for all reflections | 0.0577 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.1286 |
| Weighted residual factors for all reflections included in the refinement | 0.1351 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179362 (current) | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/59. |
4325916.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4325916.cif |
| 46952 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4325916 via cif-deposit CGI script. |
4325916.cif |
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.