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Information card for entry 2022548
Preview
| Coordinates | 2022548.cif |
|---|---|
| Structure factors | 2022548.hkl |
| Original IUCr paper | HTML |
| Chemical name | μ-Thiocyanato-κ^2^<i>S</i>:<i>S</i>-bis{[7-(2-cyanoethyl)-1,4-dithia-7-azacyclononane-κ^3^<i>N</i>,<i>S</i>,<i>S</i>']silver(I)} tetrafluoridoborate |
|---|---|
| Formula | C19 H32 Ag2 B F4 N5 S5 |
| Calculated formula | C19 H32 Ag2 B F4 N5 S5 |
| SMILES | [Ag]12([S](C#N)[Ag]34[S]5CC[N]3(CC[S]4CC5)CCC#N)[S]3CC[N]2(CCC#N)CC[S]1CC3.[B](F)(F)(F)[F-] |
| Title of publication | Coordination chemistry of nitrile-functionalized mixed thia-aza macrocycles [9]aneN~2~S and [9]aneNS~2~ towards silver(I) |
| Authors of publication | Blake, Alexander J.; Lippolis, Vito; Schroder, Martin |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 3 |
| a | 28.537 ± 0.003 Å |
| b | 8.4362 ± 0.0011 Å |
| c | 27.216 ± 0.003 Å |
| α | 90° |
| β | 119.94 ± 0.009° |
| γ | 90° |
| Cell volume | 5677.7 ± 1.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0506 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0661 |
| Weighted residual factors for all reflections included in the refinement | 0.0751 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.145 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272961 (current) | 2022-02-15 | cif/ hkl/ Adding structures of 2022546, 2022547, 2022548 via cif-deposit CGI script. |
2022548.cif 2022548.hkl |
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Users of the data should acknowledge the original authors of the
structural data.