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Information card for entry 7016861
Preview
| Coordinates | 7016861.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H27 Cl2 N5 Ni O9 |
|---|---|
| Calculated formula | C18 H27 Cl2 N5 Ni O9 |
| SMILES | [Ni]123([n]4ccccc4C[N]1(Cc1[n]2cccc1)CC[N]3(C)C)([N]#CC)[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-] |
| Title of publication | Nickel(ii) complexes of tripodal 4N ligands as catalysts for alkane oxidation using m-CPBA as oxidant: ligand stereoelectronic effects on catalysis. |
| Authors of publication | Balamurugan, Mani; Mayilmurugan, Ramasamy; Suresh, Eringathodi; Palaniandavar, Mallayan |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 37 |
| Pages of publication | 9413 - 9424 |
| a | 15.8006 ± 0.0012 Å |
| b | 10.4718 ± 0.0008 Å |
| c | 15.1299 ± 0.0011 Å |
| α | 90° |
| β | 106.942 ± 0.001° |
| γ | 90° |
| Cell volume | 2394.8 ± 0.3 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0558 |
| Residual factor for significantly intense reflections | 0.0481 |
| Weighted residual factors for significantly intense reflections | 0.1126 |
| Weighted residual factors for all reflections included in the refinement | 0.1171 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179872 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/68. |
7016861.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7016861.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7016861.cif |
| 28096 | 2011-10-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7016861, 7016862, 7016863, 7016864 via cif-deposit CGI script. |
7016861.cif |
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