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Information card for entry 4121960
Preview
| Coordinates | 4121960.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H6 N3 O18 Sc2 |
|---|---|
| Calculated formula | C24 H6 N3 O18 Sc2 |
| Title of publication | Stabilization of Scandium Terephthalate MOFs against Reversible Amorphization and Structural Phase Transition by Guest Uptake at Extreme Pressure. |
| Authors of publication | Graham, Alexander J.; Banu, Ana-Maria; Düren, Tina; Greenaway, Alex; McKellar, Scott C.; Mowat, John P. S.; Ward, Kenneth; Wright, Paul A.; Moggach, Stephen A. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 24 |
| Pages of publication | 8606 - 8613 |
| a | 8.6111 ± 0.0003 Å |
| b | 34.26 ± 0.004 Å |
| c | 10.9614 ± 0.0004 Å |
| α | 90° |
| β | 109.949 ± 0.002° |
| γ | 90° |
| Cell volume | 3039.8 ± 0.4 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Ambient diffracton pressure | 27000 kPa |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.3238 |
| Residual factor for significantly intense reflections | 0.1177 |
| Weighted residual factors for all reflections | 0.1352 |
| Weighted residual factors for significantly intense reflections | 0.119 |
| Weighted residual factors for all reflections included in the refinement | 0.119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.3479 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4121960.cif |
| 119146 | 2014-07-05 | cif/ Updating files of 4121943, 4121944, 4121945, 4121946, 4121947, 4121948, 4121949, 4121950, 4121951, 4121952, 4121953, 4121954, 4121955, 4121956, 4121957, 4121958, 4121959, 4121960, 4121961, 4121962 Original log message: Adding full bibliography for 4121943--4121962.cif. |
4121960.cif |
| 115990 | 2014-06-06 | cif/ Adding structures of 4121960 via cif-deposit CGI script. |
4121960.cif |
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Users of the data should acknowledge the original authors of the
structural data.