Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2243969
Preview
| Coordinates | 2243969.cif |
|---|---|
| Structure factors | 2243969.hkl |
| Original IUCr paper | HTML |
| Chemical name | Poly[triaquabis[μ~4~-<i>N</i>,<i>N</i>'-(1,3,5-oxadiazinane-3,5-diyl)bis(carbamoylmethanoato)]dinickel(II)tetrapotassium] |
|---|---|
| Formula | C14 H18 K4 N8 Ni2 O17 |
| Calculated formula | C14 H18 K4 N8 Ni2 O17 |
| Title of publication | A second solvatomorph of poly[[μ~4~-<i>N</i>,<i>N</i>'-(1,3,5-oxadiazinane-3,5-diyl)bis(carbamoylmethanoato)]nickel(II)dipotassium]: crystal structure, Hirshfeld surface analysis and semi-empirical geometry optimization |
| Authors of publication | Plutenko, Maksym O.; Haukka, Matti; Husak, Alina O.; Golenya, Irina A.; Mulloev, Nurullo U. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 12 |
| Pages of publication | 1289 - 1295 |
| a | 20.3825 ± 0.0005 Å |
| b | 7.7039 ± 0.0003 Å |
| c | 17.3078 ± 0.0006 Å |
| α | 90° |
| β | 98.24 ± 0.002° |
| γ | 90° |
| Cell volume | 2689.7 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0562 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.0756 |
| Weighted residual factors for all reflections included in the refinement | 0.0821 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.14 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271892 (current) | 2022-01-07 | cif/ hkl/ Adding structures of 2243969 via cif-deposit CGI script. |
2243969.cif 2243969.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.