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Information card for entry 2221620
Preview
Coordinates | 2221620.cif |
---|---|
Structure factors | 2221620.hkl |
Original IUCr paper | HTML |
Chemical name | Diaquabis(2-chlorobenzoato-κ<i>O</i>)bis(<i>N</i>,<i>N</i>- diethylnicotinamide-κ<i>N</i>^1^)nickel(II) |
---|---|
Formula | C34 H40 Cl2 N4 Ni O8 |
Calculated formula | C34 H40 Cl2 N4 Ni O8 |
SMILES | c1ccc(c[n]1[Ni]([OH2])([n]1cccc(c1)C(=O)N(CC)CC)(OC(=O)c1ccccc1Cl)(OC(=O)c1ccccc1Cl)[OH2])C(=O)N(CC)CC |
Title of publication | Diaquabis(2-chlorobenzoato-κ<i>O</i>)bis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>^1^)nickel(II) |
Authors of publication | Hökelek, Tuncer; Dal, Hakan; Tercan, Barış; Özbek, F. Elif; Necefoğlu, Hacali |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2009 |
Journal volume | 65 |
Journal issue | 5 |
Pages of publication | m545 - m546 |
a | 12.7505 ± 0.0002 Å |
b | 10.3565 ± 0.0002 Å |
c | 14.9673 ± 0.0003 Å |
α | 90° |
β | 114.046 ± 0.001° |
γ | 90° |
Cell volume | 1804.92 ± 0.06 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0382 |
Residual factor for significantly intense reflections | 0.0305 |
Weighted residual factors for significantly intense reflections | 0.0813 |
Weighted residual factors for all reflections included in the refinement | 0.0838 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
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/2221620.html
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Users of the data should acknowledge the original authors of the
structural data.