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Information card for entry 7041514
Preview
| Coordinates | 7041514.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H44 Cl4 Cu4 N8 O12 S6 |
|---|---|
| Calculated formula | C44 H40 Cl4 Cu4 N8 O12 S6 |
| Title of publication | Cubane-like tetranuclear Cu(ii) complexes bearing a Cu4O4 core: crystal structure, magnetic properties, DFT calculations and phenoxazinone synthase like activity. |
| Authors of publication | Sagar, Shipra; Sengupta, Swaraj; Mota, Antonio J.; Chattopadhyay, Shyamal K.; Espinosa Ferao, Arturo; Riviere, Eric; Lewis, William; Naskar, Subhendu |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2017 |
| Journal volume | 46 |
| Journal issue | 4 |
| Pages of publication | 1249 - 1259 |
| a | 14.5168 ± 0.0009 Å |
| b | 14.9751 ± 0.001 Å |
| c | 15.6509 ± 0.001 Å |
| α | 81.622 ± 0.005° |
| β | 71.061 ± 0.006° |
| γ | 71.633 ± 0.006° |
| Cell volume | 3050.7 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0845 |
| Residual factor for significantly intense reflections | 0.0704 |
| Weighted residual factors for significantly intense reflections | 0.1821 |
| Weighted residual factors for all reflections included in the refinement | 0.1941 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 191621 (current) | 2017-02-04 | cif/ Updating files of 7041513, 7041514, 7041515 Original log message: Adding full bibliography for 7041513--7041515.cif. |
7041514.cif |
| 189263 | 2016-12-20 | cif/ Adding structures of 7041513, 7041514, 7041515 via cif-deposit CGI script. |
7041514.cif |
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Users of the data should acknowledge the original authors of the
structural data.