Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2230717
Preview
| Coordinates | 2230717.cif |
|---|---|
| Structure factors | 2230717.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>trans</i>-Diaquabis[2,5-bis(pyridin-2-yl)-1,3,4-thiadiazole]cobalt(II) bis(tetrafluoridoborate) |
|---|---|
| Formula | C24 H20 B2 Co F8 N8 O2 S2 |
| Calculated formula | C24 H20 B2 Co F8 N8 O2 S2 |
| SMILES | [B](F)(F)(F)[F-].c12c3cccc[n]3[Co]3([n]2nc(s1)c1ccccn1)([n]1c(c2[n]3nc(c3ccccn3)s2)cccc1)([OH2])[OH2].[B](F)(F)(F)[F-] |
| Title of publication | <i>trans</i>-Diaquabis[2,5-bis(pyridin-2-yl)-1,3,4-thiadiazole]cobalt(II) bis(tetrafluoridoborate) |
| Authors of publication | Bentiss, Fouad; Capet, Frédéric; Lagrenée, Michel; Saadi, Mohamed; El Ammari, Lahcen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | m834 - m835 |
| a | 10.8319 ± 0.0002 Å |
| b | 11.0623 ± 0.0002 Å |
| c | 13.212 ± 0.0003 Å |
| α | 90° |
| β | 101.114 ± 0.001° |
| γ | 90° |
| Cell volume | 1553.45 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0271 |
| Residual factor for significantly intense reflections | 0.0252 |
| Weighted residual factors for significantly intense reflections | 0.0624 |
| Weighted residual factors for all reflections included in the refinement | 0.0642 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| 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. |
2230717.cif 2230717.hkl |
| 181229 | 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 2/23/07. |
2230717.cif 2230717.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2230717.cif 2230717.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230717.cif 2230717.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. | 2230717.cif 2230717.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230717.cif 2230717.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230717.cif 2230717.hkl |
| 23032 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230717 via cif-deposit CGI script. |
2230717.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.