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Information card for entry 4127349
Preview
| Coordinates | 4127349.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C144 H192 N76 Ni14 O12 |
|---|---|
| Calculated formula | C144 H192 N76 Ni14 O12 |
| SMILES | c1n2c3C=[N](CC)[Ni]4562n2c(C=[N]4CC)c[n](c2)[Ni]24[n]7cn8c(C=[N](CC)[Ni]9%10%118n8c(C=[N]9CC)c[n](c8)[Ni]89[n]%12cn%13c(C=[N](CC)[Ni]%14%15%16%13n%13c(C=[N]%14CC)c[n](c%13)[Ni]%13%14[n]%17cn%18c(C=[N](CC)[Ni]%19%20%18(n%18c(C=[N]%19CC)c[n]([Ni]%19([n]1c3)[n]1cn3c(C=[N](CC)[Ni]%21%223(n3c(C=[N]%21CC)c[n]%14c3)n3c[n](cc3C=[N]%22CC)[Ni]([n]3cn%14c(c3)C=[N](CC)[Ni]3%21%14(n%14c[n]%13cc%14C=[N]3CC)n3c(C=[N]%21CC)c[n]9c3)([n]3cn9c(c3)C=[N](CC)[Ni]3%139(n9c[n]2cc9C=[N]3CC)n2c(C=[N]%13CC)c[n]%19c2)[n]2cn3c(c2)C=[N](CC)[Ni]293(n3c[n]8cc3C=[N]2CC)n2c(C=[N]9CC)c[n]4c2)c1)c%18)n1c[n]([Ni]([n]2cn5c(c2)C=[N]6CC)([n]2cn%15c(c2)C=[N]%16CC)[n]2cn%10c(c2)C=[N]%11CC)cc1C=[N]%20CC)c%17)c%12)c7.O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-] |
| Title of publication | Fine-Tuning Apertures of Metal-Organic Cages: Encapsulation of Carbon Dioxide in Solution and Solid State. |
| Authors of publication | Zhang, Xiang; Dong, Xia; Lu, Weigang; Luo, Dong; Zhu, Xiao-Wei; Li, Xue; Zhou, Xiao-Ping; Li, Dan |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 29 |
| Pages of publication | 11621 - 11627 |
| a | 25.8521 ± 0.0006 Å |
| b | 25.8521 ± 0.0006 Å |
| c | 16.8589 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 11267.3 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 89 |
| Hermann-Mauguin space group symbol | P 4 2 2 |
| Hall space group symbol | P 4 2 |
| Residual factor for all reflections | 0.0863 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.1147 |
| Weighted residual factors for all reflections included in the refinement | 0.1336 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.937 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 220633 (current) | 2019-11-02 | cif/ Adding structures of 4127348, 4127349, 4127350, 4127351 via cif-deposit CGI script. |
4127349.cif |
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Users of the data should acknowledge the original authors of the
structural data.