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Information card for entry 2020607
Preview
| Coordinates | 2020607.cif |
|---|---|
| Structure factors | 2020607.hkl |
| Original IUCr paper | HTML |
| Chemical name | (μ-3,4-Diacetylhexa-2,4-diene-2,5-diolato-κ^4^<i>O</i>^2^,<i>O</i>^3^:<i>O</i>^4^,<i>O</i>^5^)bis{[tris(3-neopentyl-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)borato]nickel(II)} |
|---|---|
| Formula | C58 H92 B2 N12 Ni2 O4 |
| Calculated formula | C58 H92 B2 N12 Ni2 O4 |
| SMILES | [BH]12n3ccc(CC(C)(C)C)[n]3[Ni]3([n]4n1ccc4CC(C)(C)C)([n]1n2ccc1CC(C)(C)C)OC(=C(C(=[O]3)C)C1=C(O[Ni]23([n]4c(ccn4[BH](n4ccc([n]24)CC(C)(C)C)n2[n]3c(cc2)CC(C)(C)C)CC(C)(C)C)[O]=C1C)C)C |
| Title of publication | New homodinuclear tris(3-alkylpyrazolyl)borate complexes of Co^II^ and Ni^II^ with a tetraacetylethane dianion as a bridging ligand |
| Authors of publication | Mikhalyova, Elena A.; Trofimenko, Swiatoslaw; Zeller, Matthias; Addison, Anthony W.; Pavlishchuk, Vitaly V. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 11 |
| Pages of publication | 777 - 785 |
| a | 19.63 ± 0.003 Å |
| b | 61.387 ± 0.01 Å |
| c | 10.422 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 12559 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0324 |
| Residual factor for significantly intense reflections | 0.0297 |
| Weighted residual factors for significantly intense reflections | 0.0695 |
| Weighted residual factors for all reflections included in the refinement | 0.0714 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188941 (current) | 2016-12-06 | cif/ Updating files of 2020606, 2020607 Original log message: Adding full bibliography for 2020606--2020607.cif. |
2020607.cif 2020607.hkl |
| 186993 | 2016-10-07 | cif/ hkl/ Adding structures of 2020606, 2020607 via cif-deposit CGI script. |
2020607.cif 2020607.hkl |
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