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Information card for entry 2020600
Preview
| Coordinates | 2020600.cif |
|---|---|
| Structure factors | 2020600.hkl |
| Original IUCr paper | HTML |
| Chemical name | [Hydrotris(3,4-dibromo-5-phenyl-pyrazolyl)borato-κ<i>N</i>^2^][hydrotris(3-neopentylpyrazolyl-κ<i>N</i>^2^)lborato]nickel(II) |
|---|---|
| Formula | C51 H56 B2 Br6 N12 Ni |
| Calculated formula | C51 H56 B2 Br6 N12 Ni |
| SMILES | [Ni]1234([n]5n([BH](n6[n]1c(Br)c(Br)c6c1ccccc1)n1[n]2c(Br)c(Br)c1c1ccccc1)c(c(Br)c5Br)c1ccccc1)[n]1n([BH](n2[n]3c(cc2)CC(C)(C)C)n2[n]4c(cc2)CC(C)(C)C)ccc1CC(C)(C)C |
| Title of publication | An unusual bis-heteroscorpionate complex with anomalous ligands: [tris(3,4-dibromo-5-phenylpyrazolyl)hydroborato][hydrotris(3-neopentylpyrazolyl)borato]nickel(II) |
| Authors of publication | Trofimenko, Swiatoslaw; Jové, Fernando; Yap, Glenn P. A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 11 |
| Pages of publication | 802 - 805 |
| a | 12.833 ± 0.005 Å |
| b | 21.295 ± 0.008 Å |
| c | 22.787 ± 0.009 Å |
| α | 69.299 ± 0.006° |
| β | 74.191 ± 0.006° |
| γ | 89.546 ± 0.006° |
| Cell volume | 5578 ± 4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0663 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.086 |
| Weighted residual factors for all reflections included in the refinement | 0.0945 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188935 (current) | 2016-12-06 | cif/ Updating files of 2020600 Original log message: Adding full bibliography for 2020600.cif. |
2020600.cif 2020600.hkl |
| 186989 | 2016-10-07 | cif/ hkl/ Adding structures of 2020600 via cif-deposit CGI script. |
2020600.cif 2020600.hkl |
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