Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7036622
Preview
| Coordinates | 7036622.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H18 Cl N2 O4 Re S2 |
|---|---|
| Calculated formula | C21 H18 Cl N2 O4 Re S2 |
| SMILES | [Re]1(C#[O])(C#[O])(C#[O])(Cl)[n]2c3ccc4ccc5ccc([n]1c5c24)CSCCOCCSC3 |
| Title of publication | Re(i) derivatives functionalised with thioether crowns containing the 1,10-phenanthroline subunit as a new class of chemosensors. |
| Authors of publication | Casula, Arianna; Nairi, Valentina; Fernández-Moreira, Vanesa; Laguna, Antonio; Lippolis, Vito; Garau, Alessandra; Gimeno, M Concepción |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 42 |
| Pages of publication | 18506 - 18517 |
| a | 10.086 ± 0.002 Å |
| b | 13.533 ± 0.003 Å |
| c | 16.015 ± 0.003 Å |
| α | 90° |
| β | 103.95 ± 0.03° |
| γ | 90° |
| Cell volume | 2121.5 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0236 |
| Residual factor for significantly intense reflections | 0.0193 |
| Weighted residual factors for significantly intense reflections | 0.0397 |
| Weighted residual factors for all reflections included in the refinement | 0.0412 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198632 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
7036622.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7036622.cif |
| 171270 | 2015-12-09 | cif/ Updating files of 7036621, 7036622, 7036623, 7036624, 7036625, 7036626, 7036627 Original log message: Adding full bibliography for 7036621--7036627.cif. |
7036622.cif |
| 158265 | 2015-09-24 | cif/ Adding structures of 7036621, 7036622, 7036623, 7036624, 7036625, 7036626, 7036627 via cif-deposit CGI script. |
7036622.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.