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Information card for entry 7112113
Preview
| Coordinates | 7112113.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C73 H115 Cu3 N3 O40 Y6 |
|---|---|
| Calculated formula | C73 H115 Cu3 N3 O40 Y6 |
| Title of publication | CO2 as a reaction ingredient for the construction of metal cages: a carbonate-panelled [Gd6Cu3] tridiminished icosahedron |
| Authors of publication | Thomas N. Hooper; Ross Inglis; Maria A. Palacios; Gary S. Nichol; Mateusz B. Pitak; Simon J. Coles; Giulia Lorusso; Marco Evangelisti; Euan K. Brechin |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 3498 |
| a | 22.1594 ± 0.0005 Å |
| b | 22.1594 ± 0.0005 Å |
| c | 27.102 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 11525.2 ± 0.5 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 165 |
| Hermann-Mauguin space group symbol | P -3 c 1 |
| Hall space group symbol | -P 3 2"c |
| Residual factor for all reflections | 0.0865 |
| Residual factor for significantly intense reflections | 0.0615 |
| Weighted residual factors for significantly intense reflections | 0.1676 |
| Weighted residual factors for all reflections included in the refinement | 0.1826 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7112113.cif |
| 211332 | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
7112113.cif |
| 180235 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/21. |
7112113.cif |
| 120058 | 2014-07-11 | cif/7/11/21/ (saulius@koala.ibt.lt) Correcting DOI for 7112113.cif. |
7112113.cif |
| 105896 | 2014-03-14 | cif/ Adding structures of 7112113, 7112114 via cif-deposit CGI script. |
7112113.cif |
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Users of the data should acknowledge the original authors of the
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