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Information card for entry 4123616
Preview
| Coordinates | 4123616.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | dma2[Li2Zr(ox)4] |
|---|---|
| Chemical name | Lithium Zirconium Oxalate Dimethylammonium |
| Formula | C12 H16 Li2 N2 O16 Zr |
| Calculated formula | C12 H16 Li2 N2 O16 Zr |
| Title of publication | Insulator-to-Proton-Conductor Transition in a Dense Metal-Organic Framework. |
| Authors of publication | Tominaka, Satoshi; Coudert, François-Xavier; Dao, Thang D.; Nagao, Tadaaki; Cheetham, Anthony K. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 20 |
| Pages of publication | 6428 - 6431 |
| a | 16.0091 ± 0.0008 Å |
| b | 16.6385 ± 0.0009 Å |
| c | 15.3534 ± 0.0007 Å |
| α | 90° |
| β | 90.834 ± 0.004° |
| γ | 90° |
| Cell volume | 4089.2 ± 0.4 Å3 |
| Cell temperature | 120 ± 0.14 K |
| Ambient diffraction temperature | 120 ± 0.14 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0376 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0903 |
| Weighted residual factors for all reflections included in the refinement | 0.0969 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123616.cif |
| 138217 | 2015-06-05 | cif/ Updating files of 4123615, 4123616, 4123617, 4123618 Original log message: Adding full bibliography for 4123615--4123618.cif. |
4123616.cif |
| 136542 | 2015-05-15 | cif/ Adding structures of 4123616 via cif-deposit CGI script. |
4123616.cif |
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Users of the data should acknowledge the original authors of the
structural data.