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Information card for entry 1549353
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| Coordinates | 1549353.cif |
|---|---|
| Structure factors | 1549353.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(cobaltocenium) tetrachloridocobaltate(II) dichloromethane 1.2-solvate |
|---|---|
| Formula | C21.2 H22.4 Cl6.4 Co3 |
| Calculated formula | C21.2 H22.4 Cl6.4 Co3 |
| SMILES | [Co]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]8[cH]7[cH]6[cH]51.[Co]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51.[Co](Cl)(Cl)([Cl-])[Cl-].ClCCl.ClCCl |
| Title of publication | Bis(cobaltocenium) tetrachloridocobaltate(II) dichloromethane 1.2-solvate |
| Authors of publication | Shaw, Michael J.; Xu, Nan; Caveny, Ian E.; Abucayon, Erwin G.; Ramuglia, Anthony R.; Richter-Addo, George B. |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 4 |
| Pages of publication | x180552 |
| a | 18.1419 ± 0.0016 Å |
| b | 19.9967 ± 0.0017 Å |
| c | 20.3048 ± 0.0017 Å |
| α | 79.631 ± 0.002° |
| β | 78.398 ± 0.002° |
| γ | 63.844 ± 0.002° |
| Cell volume | 6441.7 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0678 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.0828 |
| Weighted residual factors for all reflections included in the refinement | 0.0912 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 214153 (current) | 2019-03-18 | cif/1 Fixing Z values and formulae |
1549353.cif 1549353.hkl |
| 207584 | 2018-04-30 | cif/ hkl/ Adding structures of 1549353 via cif-deposit CGI script. |
1549353.cif 1549353.hkl |
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Users of the data should acknowledge the original authors of the
structural data.