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Information card for entry 2233509
Preview
| Coordinates | 2233509.cif |
|---|---|
| Structure factors | 2233509.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Di-μ-chlorido-bis{bis[4-(adamantan-1-ylcarbamoyl)pyridine- κ<i>N</i>]chloridocopper(II)} hemihydrate |
|---|---|
| Formula | C64 H81 Cl4 Cu2 N8 O4.5 |
| Calculated formula | C64 H81 Cl4 Cu2 N8 O4.5 |
| Title of publication | Di-μ-chlorido-bis{bis[4-(adamantan-1-ylcarbamoyl)pyridine-κ<i>N</i>]chloridocopper(II)} hemihydrate |
| Authors of publication | Wang, Ying-Chun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | m147 |
| a | 6.739 ± 0.004 Å |
| b | 11.149 ± 0.006 Å |
| c | 21.814 ± 0.012 Å |
| α | 92.221 ± 0.006° |
| β | 95.993 ± 0.008° |
| γ | 96.727 ± 0.009° |
| Cell volume | 1616.6 ± 1.6 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0894 |
| Residual factor for significantly intense reflections | 0.0689 |
| Weighted residual factors for significantly intense reflections | 0.1793 |
| Weighted residual factors for all reflections included in the refinement | 0.1968 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2233509.cif 2233509.hkl |
| 181257 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/35. |
2233509.cif 2233509.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2233509.cif 2233509.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233509.cif 2233509.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2233509.cif 2233509.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233509.cif 2233509.hkl |
| 38305 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233509 via cif-deposit CGI script. |
2233509.cif |
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Users of the data should acknowledge the original authors of the
structural data.