Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4515895
Preview
| Coordinates | 4515895.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C43 H18 Cl2 Co13 N O29 Pd3 |
|---|---|
| Calculated formula | C43 H18 Cl2 Co13 N O29 Pd3 |
| SMILES | [Pd]1C(=O)[Co]2(C#[O])C(=O)[Pd]C(=O)[Co]345([Co]678([Co]9([Co]%10([Co](C%10=O)(C#[O])C#[O])([C]69[Co]6[C]9%10[Co]%11%12([Co]%13([Co]3(C#[O])(C#[O])C%13=O)([C]47%11)(C#[O])C#[O])[Co]([Co]39([Co]%10(C6=O)(C#[O])(C3=O)C#[O])(C#[O])C1=O)(C#[O])(C#[O])C%12=O)(C#[O])C(=O)[Pd]C2=O)(C#[O])(C8=O)C#[O])C5=O)C#[O].[N+](C)(C)(C)Cc1ccccc1.C(Cl)Cl |
| Title of publication | Cluster Core Isomerism Induced by Crystal Packing Effects in the [HCo<sub>15</sub>Pd<sub>9</sub>C<sub>3</sub>(CO)<sub>38</sub>]<sup>2-</sup> Molecular Nanocluster. |
| Authors of publication | Berti, Beatrice; Ciabatti, Iacopo; Femoni, Cristina; Iapalucci, Maria Carmela; Zacchini, Stefano |
| Journal of publication | ACS omega |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 10 |
| Pages of publication | 13239 - 13250 |
| a | 11.9099 ± 0.0007 Å |
| b | 21.2639 ± 0.0013 Å |
| c | 25.6686 ± 0.0015 Å |
| α | 114.096 ± 0.001° |
| β | 90.729 ± 0.001° |
| γ | 100.805 ± 0.001° |
| Cell volume | 5800 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0601 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.0729 |
| Weighted residual factors for all reflections included in the refinement | 0.0783 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 225976 (current) | 2019-11-10 | cif/ Adding structures of 4515884, 4515885, 4515886, 4515887, 4515888, 4515889, 4515890, 4515891, 4515892, 4515893, 4515894, 4515895, 4515896, 4515897 via cif-deposit CGI script. |
4515895.cif |
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.