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Information card for entry 2020597
Preview
| Coordinates | 2020597.cif |
|---|---|
| Structure factors | 2020597.hkl |
| Original IUCr paper | HTML |
| Chemical name | Di-μ-chlorido-bis{chlorido[tris(3-<i>tert</i>-butyl-2-sulfanylidene-1<i>H</i>-\ imidazol-1-yl-κ<i>S</i>)hydroborato]bismuth(III)} |
|---|---|
| Formula | C42 H68 B2 Bi2 Cl4 N12 S6 |
| Calculated formula | C42 H68 B2 Bi2 Cl4 N12 S6 |
| SMILES | [Bi]123(Cl)([S]=C4N(C(C)(C)C)C=CN4[BH](N4C(=[S]1)N(C(C)(C)C)C=C4)N1C(=[S]2)N(C(C)(C)C)C=C1)[Cl][Bi]12(Cl)([S]=C4N(C(C)(C)C)C=CN4[BH](N4C(=[S]1)N(C(C)(C)C)C=C4)N1C(=[S]2)N(C(C)(C)C)C=C1)[Cl]3 |
| Title of publication | Mono- and binuclear tris(3-<i>tert</i>-butyl-2-sulfanylidene-1<i>H</i>-imidazol-1-yl)hydroborate bismuth(III) dichloride complexes: a soft scorpionate ligand can coordinate to <i>p</i>-block elements |
| Authors of publication | Fujisawa, Kiyoshi; Kuboniwa, Ayaka; Kiss, Mercedesz; Szilagyi, Robert K. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 11 |
| Pages of publication | 768 - 776 |
| a | 10.8009 ± 0.0011 Å |
| b | 11.3698 ± 0.0014 Å |
| c | 11.869 ± 0.0013 Å |
| α | 95.125 ± 0.004° |
| β | 91.947 ± 0.004° |
| γ | 99.549 ± 0.003° |
| Cell volume | 1429.9 ± 0.3 Å3 |
| Cell temperature | 179 K |
| Ambient diffraction temperature | 179 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.014 |
| Residual factor for significantly intense reflections | 0.0132 |
| Weighted residual factors for significantly intense reflections | 0.0331 |
| Weighted residual factors for all reflections included in the refinement | 0.0332 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188933 (current) | 2016-12-06 | cif/ Updating files of 2020596, 2020597 Original log message: Adding full bibliography for 2020596--2020597.cif. |
2020597.cif 2020597.hkl |
| 186985 | 2016-10-07 | cif/ hkl/ Adding structures of 2020596, 2020597 via cif-deposit CGI script. |
2020597.cif 2020597.hkl |
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Users of the data should acknowledge the original authors of the
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