Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1529229
Preview
| Coordinates | 1529229.cif |
|---|---|
| Structure factors | 1529229.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Catena-bis(2-thiobarbiturato)diaquairon(II) |
|---|---|
| Formula | C8 H10 Fe N4 O6 S2 |
| Calculated formula | C8 H10 Fe N4 O6 S2 |
| SMILES | [Fe]1([OH2])([OH2])OC2=CC(=O)NC(N2)=[S][Fe]2([OH2])([OH2])(OC3=CC(=O)NC(=[S]1)N3)[S]=C1NC(=CC(=O)N1)O[Fe]1([OH2])([OH2])([S]=C3NC(=CC(=O)N3)O2)[S]=C2NC(=CC(=O)N2)O[Fe]([OH2])([OH2])[S]=C2NC(=CC(=O)N2)O1 |
| Title of publication | Crystal structure and properties of the precursor [Ni(H2O)6](HTBA)2.2H2O and the complexes M(HTBA)2(H2O)2 (M=Ni, Co, Fe) |
| Authors of publication | Golovnev, Nikolay; Molokeev, Maxim; Vereshchagin, Sergey; Atuchin, Victor; Sidorenko, Maxim; Dmitrushkov, Michael |
| Journal of publication | Polyhedron |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 0 |
| Pages of publication | 71 |
| a | 6.87606 ± 0.00033 Å |
| b | 7.08625 ± 0.00037 Å |
| c | 7.27721 ± 0.00031 Å |
| α | 91.1743 ± 0.0018° |
| β | 102.687 ± 0.0019° |
| γ | 113.471 ± 0.0012° |
| Cell volume | 314.99 ± 0.03 Å3 |
| Cell temperature | 300 K |
| Ambient diffraction temperature | 300 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 R(I) for significantly intense reflections | 0.231 |
| Goodness-of-fit parameter for all reflections | 1.535 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.239 |
| Method of determination | powder diffraction |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.5406 Å |
| Diffraction radiation type | CuKα~1~~2~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205493 (current) | 2018-01-23 | cif/ Removing the _chemical_name_mineral data item that contains an empty value from multiple files. |
1529229.cif 1529229.hkl |
| 181862 | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 1. |
1529229.cif 1529229.hkl |
| 176429 | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
1529229.cif 1529229.hkl |
| 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. |
1529229.cif 1529229.hkl |
| 152355 | 2015-07-21 | cif/ hkl/ Adding structures of 1529229 via cif-deposit CGI script. |
1529229.cif 1529229.hkl |
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.