Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4123558
Preview
| Coordinates | 4123558.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H88 Co Ni2 S2 |
|---|---|
| Calculated formula | C54 H88 Co Ni2 S2 |
| SMILES | [Co]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C.[Ni]12345(S[Ni]6789(S1)[c]1([cH]9[c]8([c]7([c]61C(C)C)C(C)C)C(C)C)C(C)C)[c]1([c]2([c]3([c]4([cH]51)C(C)C)C(C)C)C(C)C)C(C)C |
| Title of publication | Electronic Structure of Ni2E2 Complexes (E = S, Se, Te) and a Global Analysis of M2E2 Compounds: A Case for Quantized E2(n-) Oxidation Levels with n = 2, 3, or 4. |
| Authors of publication | Yao, Shu A.; Martin-Diaconescu, Vlad; Infante, Ivan; Lancaster, Kyle M.; Götz, Andreas W; DeBeer, Serena; Berry, John F. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 15 |
| Pages of publication | 4993 - 5011 |
| a | 20.995 ± 0.004 Å |
| b | 11.757 ± 0.002 Å |
| c | 21.175 ± 0.004 Å |
| α | 90° |
| β | 99.84 ± 0.03° |
| γ | 90° |
| Cell volume | 5149.9 ± 1.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0404 |
| Residual factor for significantly intense reflections | 0.028 |
| Weighted residual factors for significantly intense reflections | 0.0642 |
| Weighted residual factors for all reflections included in the refinement | 0.0697 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mo-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179037 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/35. |
4123558.cif |
| 138208 | 2015-06-05 | cif/ Updating files of 4123556, 4123557, 4123558, 4123559, 4123560, 4123561, 4123562, 4123563 Original log message: Adding full bibliography for 4123556--4123563.cif. |
4123558.cif |
| 135200 | 2015-04-10 | cif/ Adding structures of 4123556, 4123557, 4123558, 4123559, 4123560, 4123561, 4123562, 4123563 via cif-deposit CGI script. |
4123558.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.