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Information card for entry 4335965
Preview
| Coordinates | 4335965.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | Cu H12 O14 Rb2 Se2 |
|---|---|
| Calculated formula | Cu H12 O14 Rb2 Se2 |
| Title of publication | Influence of Lattice Interactions on the Jahn-Teller Distortion of the [Cu(H2O)6]2+ Ion: Dependence of the Crystal Structure of K2xRb2-2x[Cu(H2O)6](SeO4)2 upon the K/Rb Ratio |
| Authors of publication | Charles J. Simmons; Horst Stratemeier; Michael A. Hitchman; Mark J. Riley |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2013 |
| Journal volume | 52 |
| Pages of publication | 10481 - 10499 |
| a | 9.3985 ± 0.0002 Å |
| b | 12.556 ± 0.0003 Å |
| c | 6.354 ± 0.0002 Å |
| α | 90° |
| β | 104.716 ± 0.0013° |
| γ | 90° |
| Cell volume | 725.22 ± 0.03 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0204 |
| Residual factor for significantly intense reflections | 0.02 |
| Weighted residual factors for all reflections | 0.022 |
| Weighted residual factors for all reflections included in the refinement | 0.022 |
| Goodness-of-fit parameter for all reflections | 1.544 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.54 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4335965.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4335965.cif |
| 101934 | 2014-02-19 | cif/ Adding structures of 4335965 via cif-deposit CGI script. |
4335965.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.