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Information card for entry 1543463
Preview
| Coordinates | 1543463.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C138 H178 Cl N2 Na Ni6 O52 Si12 |
|---|---|
| Calculated formula | C138 H178 Cl N2 Na Ni6 O52 Si12 |
| SMILES | C1COCC[O]1[Ni]123[O]4[Si]5(O[Si]6([O]7[Ni]84([N]#Cc4ccccc4)[O]3[Si]3(O[Si]4(O[Si]9([O]%10[Ni]7([O]7CCOCC7)([O]7[Si](O6)(O[Si]6(O[Si]%11(O[Si]([O]1[Ni]1%12([O]%13[Si](O[Si](O3)([O]21)c1ccccc1)(O[Si]([O]1[Ni]%13([N]#Cc2ccccc2)([O]6[Ni]%1071[O]1CCOCC1)[O]%11%12)(O9)c1ccccc1)c1ccccc1)[O]1CCOCC1)(O5)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)[O]84)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.C1COCCO1.C1OCCOC1.C1COCCO1.C1OCCOC1.C1OCCOC1.[Na]([OH2])([OH2])([O]1CCOCC1)([O]1CCOCC1)([O]1CCOCC1)[O]1CCOCC1.[Cl-] |
| Title of publication | Novel Cage-Like Hexanuclear Nickel(II) Silsesquioxane. Synthesis, Structure, and Catalytic Activity in Oxidations with Peroxides. |
| Authors of publication | Bilyachenko, Alexey N.; Yalymov, Alexey I.; Shul'pina, Lidia S.; Mandelli, Dalmo; Korlyukov, Alexander A.; Vologzhanina, Anna V.; Es'kova, Marina A.; Shubina, Elena S.; Levitsky, Mikhail M.; Shul'pin, Georgiy B. |
| Journal of publication | Molecules (Basel, Switzerland) |
| Year of publication | 2016 |
| Journal volume | 21 |
| Journal issue | 5 |
| Pages of publication | 665 |
| a | 16.1899 ± 0.0012 Å |
| b | 18.2778 ± 0.0014 Å |
| c | 27.093 ± 0.002 Å |
| α | 90° |
| β | 101.513 ± 0.002° |
| γ | 90° |
| Cell volume | 7855.9 ± 1 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 8 |
| 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 | 0.1883 |
| Residual factor for significantly intense reflections | 0.0823 |
| Weighted residual factors for significantly intense reflections | 0.1614 |
| Weighted residual factors for all reflections included in the refinement | 0.205 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183650 (current) | 2016-06-17 | cif/ Adding structures of 1543463 via cif-deposit CGI script. |
1543463.cif |
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