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Information card for entry 7036821
Preview
| Coordinates | 7036821.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C76 H64 N4 Ni2 P6 |
|---|---|
| Calculated formula | C76 H64 N4 Ni2 P6 |
| SMILES | c1(ccccc1)[P]1(c2ccccc2)c2ccccc2N2[P]34[Ni]561[P]17N(c8c([P](c9ccccc9)(c9ccccc9)[Ni]457[P](c4ccccc4)(c4ccccc4)c4ccccc4N3CC2)cccc8)CCN1c1c([P]6(c2ccccc2)c2ccccc2)cccc1 |
| Title of publication | N-heterocyclic phosphenium and phosphido nickel complexes supported by a pincer ligand framework. |
| Authors of publication | Evers-McGregor, Deirdra A; Bezpalko, Mark W.; Foxman, Bruce M.; Thomas, Christine M. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 5 |
| Pages of publication | 1918 - 1929 |
| a | 16.6009 ± 0.0008 Å |
| b | 16.6009 ± 0.0008 Å |
| c | 25.9072 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7139.8 ± 0.7 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 5 |
| Space group number | 120 |
| Hermann-Mauguin space group symbol | I -4 c 2 |
| Hall space group symbol | I -4 -2c |
| Residual factor for all reflections | 0.0637 |
| Residual factor for significantly intense reflections | 0.0514 |
| Weighted residual factors for all reflections | 0.1284 |
| Weighted residual factors for significantly intense reflections | 0.122 |
| Weighted residual factors for all reflections included in the refinement | 0.1284 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9777 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210357 (current) | 2018-09-03 | cif/7 Fixing Z values and formulae |
7036821.cif |
| 176429 | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
7036821.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7036821.cif |
| 176086 | 2016-02-05 | cif/ Updating files of 7036819, 7036820, 7036821, 7036822 Original log message: Adding full bibliography for 7036819--7036822.cif. |
7036821.cif |
| 161112 | 2015-10-09 | cif/ Adding structures of 7036819, 7036820, 7036821, 7036822 via cif-deposit CGI script. |
7036821.cif |
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Users of the data should acknowledge the original authors of the
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