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Information card for entry 2017857
Preview
Coordinates | 2017857.cif |
---|---|
Structure factors | 2017857.hkl |
Original IUCr paper | HTML |
Chemical name | hexaaqua nickel(II) bissulfato-1,4,8,11-tetraazacyclotetradecane nickelate(II) dihydrate |
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Formula | C10 H40 N4 Ni2 O16 S2 |
Calculated formula | C10 H40 N4 Ni2 O16 S2 |
SMILES | O(S(=O)(=O)[O-])[Ni]123([NH]4CCC[NH]3CC[NH]1CCC[NH]2CC4)OS(=O)(=O)[O-].[OH2][Ni]([OH2])([OH2])([OH2])([OH2])[OH2].O.O |
Title of publication | Hexaaquanickel(II) disulfato(1,4,8,11-tetraazacyclotetradecane)nickelate(II) dihydrate |
Authors of publication | Churchard, Andrew James; Cyrański, Michał Ksawery; Grochala, Wojciech |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2010 |
Journal volume | 66 |
Journal issue | 9 |
Pages of publication | m263 - m265 |
a | 8.0997 ± 0.0007 Å |
b | 8.436 ± 0.0006 Å |
c | 9.3521 ± 0.0009 Å |
α | 98.558 ± 0.007° |
β | 99.869 ± 0.008° |
γ | 91.64 ± 0.007° |
Cell volume | 621.59 ± 0.09 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 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 for all reflections | 0.0247 |
Residual factor for significantly intense reflections | 0.0179 |
Weighted residual factors for significantly intense reflections | 0.0394 |
Weighted residual factors for all reflections included in the refinement | 0.0402 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.945 |
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/2017857.html
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Users of the data should acknowledge the original authors of the
structural data.