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Information card for entry 4513729
Preview
| Coordinates | 4513729.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C104 H132 Cl2 Cr4 Li8 Ni O28 |
|---|---|
| Calculated formula | C104 H124 Cl2 Cr4 Li8 Ni O28 |
| SMILES | [Cr]12345[O]6[Cr]789([O]1[Ni]1%10%11%12[O]7[Li]7%13%14([O]%15CCCC%15)[Cl]([Li]([O]87c7ccccc7)([O]9c7ccccc7)[O]7CCCC7)[Li]7([O]8CCCC8)[O]%13([Cr]89([O]%13[Cr]%15%16([O]%108)([O]%11[Li]8%10([O]%11CCCC%11)([O]2(c2ccccc2)[Li]([O]4c2ccccc2)([Cl]8[Li]([O]%15%10c2ccccc2)([O]%16c2ccccc2)[O]2CCCC2)[O]2CCCC2)[O]31)[O]([Li]%13([O]9c1ccccc1)[O]1CCCC1)c1ccccc1)([O]%12%14)[O]7c1ccccc1)c1ccccc1)[O]([Li]6([O]5c1ccccc1)[O]1CCCC1)c1ccccc1 |
| Title of publication | Mixed Metal Multinuclear Cr(III) Cage Compounds and Coordination Polymers Based on Unsubstituted Phenolate: Design, Synthesis, Mechanism, and Properties |
| Authors of publication | Crochet, Aurélien; Brog, Jean-Pierre; Fromm, Katharina M. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2016 |
| Journal volume | 16 |
| Journal issue | 1 |
| Pages of publication | 189 |
| a | 14.41 ± 0.002 Å |
| b | 15.24 ± 0.002 Å |
| c | 17.062 ± 0.003 Å |
| α | 65.919 ± 0.011° |
| β | 76.997 ± 0.013° |
| γ | 72.015 ± 0.012° |
| Cell volume | 3232.5 ± 0.9 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.3969 |
| Residual factor for significantly intense reflections | 0.149 |
| Weighted residual factors for significantly intense reflections | 0.2174 |
| Weighted residual factors for all reflections included in the refinement | 0.309 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.81 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 175770 (current) | 2016-02-04 | cif/ Updating files of 4513725, 4513726, 4513727, 4513728, 4513729, 4513730, 4513731 Original log message: Adding full bibliography for 4513725--4513731.cif. |
4513729.cif |
| 171516 | 2015-12-15 | cif/ Adding structures of 4513729 via cif-deposit CGI script. |
4513729.cif |
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Users of the data should acknowledge the original authors of the
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