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Information card for entry 7060598
Preview
| Coordinates | 7060598.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C53 H42 N7 O10 Zn |
|---|---|
| Calculated formula | C53 H42 N7 O10 Zn |
| Title of publication | Using geometric simulation software ‘GASP’ to model conformational flexibility in a family of zinc metal‒organic frameworks |
| Authors of publication | Gee, William J.; Wells, Stephen A.; Teat, Simon J.; Raithby, Paul R.; Burrows, Andrew D. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2021 |
| Journal volume | 45 |
| Journal issue | 19 |
| Pages of publication | 8728 - 8737 |
| a | 16.5565 ± 0.0017 Å |
| b | 14.5139 ± 0.0015 Å |
| c | 21.112 ± 0.002 Å |
| α | 90° |
| β | 104.938 ± 0.002° |
| γ | 90° |
| Cell volume | 4901.8 ± 0.9 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0754 |
| Residual factor for significantly intense reflections | 0.0635 |
| Weighted residual factors for significantly intense reflections | 0.1845 |
| Weighted residual factors for all reflections included in the refinement | 0.1957 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 266129 (current) | 2021-06-05 | cif/ Updating files of 7060598, 7060599, 7060600 Original log message: Adding full bibliography for 7060598--7060600.cif. |
7060598.cif |
| 264332 | 2021-04-20 | cif/ Adding structures of 7060598, 7060599, 7060600 via cif-deposit CGI script. |
7060598.cif |
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Users of the data should acknowledge the original authors of the
structural data.