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Information card for entry 1529227
Preview
Coordinates | 1529227.cif |
---|---|
Structure factors | 1529227.hkl |
Original paper (by DOI) | HTML |
Chemical name | Catena-bis(2-thiobarbiturato)diaquanickel(II) |
---|---|
Formula | C8 H10 N4 Ni O6 S2 |
Calculated formula | C8 H10 N4 Ni O6 S2 |
SMILES | [Ni]1([OH2])([OH2])OC2=CC(=O)NC(N2)=[S][Ni]2([OH2])([OH2])(OC3=CC(=O)NC(=[S]1)N3)[S]=C1NC(=CC(=O)N1)O[Ni]1([OH2])([OH2])([S]=C3NC(=CC(=O)N3)O2)[S]=C2NC(=CC(=O)N2)O[Ni]([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 | 6.88172 ± 0.00041 Å |
b | 7.0516 ± 0.00045 Å |
c | 7.19068 ± 0.00044 Å |
α | 91.0836 ± 0.0026° |
β | 103.514 ± 0.0026° |
γ | 113.128 ± 0.0017° |
Cell volume | 309.61 ± 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 | 0.33 |
Goodness-of-fit parameter for all reflections | 4.635 |
Goodness-of-fit parameter for all reflections included in the refinement | 2.153 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1529227.html
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