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Information card for entry 4348217
Preview
| Coordinates | 4348217.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C106 H98 Cl2 N6 Ni8 O28 |
|---|---|
| Calculated formula | C106 H92 Cl2 N6 Ni8 O28 |
| SMILES | [N]12=C(c3ccccc3)C(c3ccccc3)=[O][Ni]3451[O]1(C)[Ni]6789[O]=C(C(c%10ccccc%10)=[N]8O[Ni]8%10%11%12[N](O[Ni]%13%14%15([O]6(C)[Ni]1([OH2])(OC(=O)c1ccc(cc1)Cl)([O]3%13C)[OH]C)[N](=C(C(c1ccccc1)=[O]%14)c1ccccc1)O[Ni]136([N](=C(c%13ccccc%13)C(c%13ccccc%13)=[O]1)O5)[O]%10(C)[Ni]1([OH2])(OC(=O)c5ccc(cc5)Cl)([O]3(C)[Ni]3([O]47[O]%12%156)(O2)([N](=C(C(c2ccccc2)=[O]3)c2ccccc2)O9)[O]%111C)[OH]C)=C(c1ccccc1)C(c1ccccc1)=[O]8)c1ccccc1 |
| Title of publication | A family of [Ni8] cages templated by μ6-peroxide from dioxygen activation |
| Authors of publication | Perivolaris, Alexandros; Stoumpos, Constantinos C.; Karpinska, Jolanta; Ryder, Alan G.; Frost, Jamie M.; Mason, Kevin; Prescimone, Alessandro; Slawin, Alexandra M. Z.; Kessler, Vadim G.; Mathieson, Jennifer S.; Cronin, Leroy; Brechin, Euan K.; Papaefstathiou, Giannis S. |
| Journal of publication | Inorg. Chem. Front. |
| Year of publication | 2014 |
| Journal volume | 1 |
| Journal issue | 6 |
| Pages of publication | 487 |
| a | 13.372 ± 0.01 Å |
| b | 14.701 ± 0.011 Å |
| c | 15.11 ± 0.011 Å |
| α | 94.446 ± 0.006° |
| β | 108.768 ± 0.013° |
| γ | 104.964 ± 0.01° |
| Cell volume | 2675 ± 3 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0623 |
| Residual factor for significantly intense reflections | 0.0601 |
| Weighted residual factors for significantly intense reflections | 0.1644 |
| Weighted residual factors for all reflections included in the refinement | 0.1669 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 232832 (current) | 2019-11-23 | cif/ Adding structures of 4348215, 4348216, 4348217, 4348218 via cif-deposit CGI script. |
4348217.cif |
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