Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2104705
Preview
| Coordinates | 2104705.cif |
|---|---|
| Structure factors | 2104705.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis[2,6-bis{oximomethyl}pyridine]copper(II) diperchlorate bis-acetone solvate |
|---|---|
| Formula | C20 H26 Cl2 Cu N6 O14 |
| Calculated formula | C20 H26 Cl2 Cu N6 O14 |
| SMILES | [Cu]1234([n]5c(cccc5C=[N]2O)C=[N]1O)[n]1c(cccc1C=[N]4O)C=[N]3O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O=C(C)C.O=C(C)C |
| Title of publication | Change in electronic structure in a six-coordinate copper(II) complex accompanied by an anion order/disorder transition |
| Authors of publication | Kilner, Colin A.; Halcrow, Malcolm A. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 2 |
| Pages of publication | 206 - 212 |
| a | 6.8625 ± 0.0002 Å |
| b | 13.068 ± 0.0003 Å |
| c | 17.5693 ± 0.0005 Å |
| α | 107.271 ± 0.0017° |
| β | 94.0866 ± 0.0013° |
| γ | 105.75 ± 0.0012° |
| Cell volume | 1428.17 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0523 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.1009 |
| Weighted residual factors for all reflections included in the refinement | 0.1084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2104705.cif 2104705.hkl |
| 180906 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/47. |
2104705.cif 2104705.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2104705.cif 2104705.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2104705.cif 2104705.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. | 2104705.cif 2104705.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2104705.cif 2104705.hkl |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2104705.cif 2104705.hkl |
| 1157 | 2010-05-06 | hkl/ Adding Fobs data for the recent IUCr deposition. |
2104705.cif 2104705.hkl |
| 1146 | 2010-05-03 | cif/2/ Adding CIFs from the recent Acta Cryst. B, C and J. Appl. Cryst. deposition. |
2104705.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.