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Information card for entry 2016576
Preview
Coordinates | 2016576.cif |
---|---|
Structure factors | 2016576.hkl |
Original IUCr paper | HTML |
Chemical name | Hexaaquanickel(II) bis[2-carboxylato-2-(isothiouronium-<i>S</i>-ylmethyl)propane-1,3-diyl phosphate] hexahydrate |
---|---|
Formula | C12 H44 N4 Ni O24 P2 S2 |
Calculated formula | C12 H44 N4 Ni O24 P2 S2 |
SMILES | C1C(COP(=O)(O1)[O-])(C(=O)[O-])CSC(=[NH2+])N.[OH2][Ni]([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.C1C(COP(=O)([O-])O1)(C(=O)[O-])CSC(=[NH2+])N.O.O.O |
Title of publication | Hexaaquanickel(II) bis[2-carboxylato-2-(isothiouronium-<i>S</i>-ylmethyl)propane-1,3-diyl phosphate] hexahydrate |
Authors of publication | Guo, Ming-Lin; Wang, Feng-Qin; Zang, Hong-Jun |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2008 |
Journal volume | 64 |
Journal issue | 5 |
Pages of publication | m198 - m200 |
a | 6.2701 ± 0.0012 Å |
b | 6.4816 ± 0.0012 Å |
c | 19.616 ± 0.004 Å |
α | 95.807 ± 0.003° |
β | 93.091 ± 0.003° |
γ | 93.76 ± 0.003° |
Cell volume | 789.9 ± 0.3 Å3 |
Cell temperature | 294 ± 2 K |
Ambient diffraction temperature | 294 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0366 |
Residual factor for significantly intense reflections | 0.0318 |
Weighted residual factors for significantly intense reflections | 0.0814 |
Weighted residual factors for all reflections included in the refinement | 0.0842 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/2016576.html
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