Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4109559
Preview
| Coordinates | 4109559.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (K-crypt)4(Bi4Ni4(CO)6)2*tol |
|---|---|
| Formula | C91 H152 Bi8 K4 N8 Ni8 O36 |
| Calculated formula | C91 H152 Bi8 K4 N8 Ni8 O36 |
| SMILES | [Bi]1234[Bi]567[Bi]89%10[Bi]%111([Ni]125([Ni]68%11(C#[O])C1=O)C#[O])[Ni]14%10([Ni]379(C#[O])C1=O)C#[O].[K]1234567[N]89CC[O]2CC[O]3CC[N]1(CC[O]5CC[O]4CC8)CC[O]7CC[O]6CC9.[K]1234567[N]89CC[O]2CC[O]3CC[N]1(CC[O]5CC[O]4CC8)CC[O]7CC[O]6CC9.Cc1ccccc1 |
| Title of publication | Heteroatomic Deltahedral Clusters: Synthesis and Structures of closo-[Bi3Ni4(CO)6]3-, closo-[Bi4Ni4(CO)6]2-, the Open Cluster [Bi3Ni6(CO)9]3-, and the Intermetalloid closo-[Nix@{Bi6Ni6(CO)8}]4- |
| Authors of publication | Jose M. Goicoechea; Michael W. Hull; Slavi C. Sevov |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 7885 - 7893 |
| a | 11.7566 ± 0.0018 Å |
| b | 48.054 ± 0.007 Å |
| c | 22.508 ± 0.003 Å |
| α | 90° |
| β | 90.448 ± 0.002° |
| γ | 90° |
| Cell volume | 12716 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0601 |
| Residual factor for significantly intense reflections | 0.0455 |
| Weighted residual factors for significantly intense reflections | 0.097 |
| Weighted residual factors for all reflections included in the refinement | 0.1005 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178841 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/95. |
4109559.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109559.cif |
| 58336 | 2012-05-28 | cif/ Adding structures of 4109559 via cif-deposit CGI script. |
4109559.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.