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Information card for entry 3000611
Preview
| Coordinates | 3000611.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Water |
|---|---|
| Chemical name | Oxidane |
| Formula | H2 O |
| Calculated formula | O |
| Title of publication | Multiple freezing–melting pathways of high-density ice through ice XXI phase at room temperature |
| Authors of publication | Lee, Yun-Hee; Kim, Jin Kyun; Kim, Yong-Jae; Kim, Minju; Cho, Yong Chan; Husband, Rachel J.; Strohm, Cornelius; Ehrenreich-Petersen, Emma; Glazyrin, Konstantin; Laurus, Torsten; Graafsma, Heinz; Bauer, Robert P. C.; Lehmkühler, Felix; Appel, Karen; Konôpková, Zuzana; Tang, Minxue; Dwivedi, Anand Prashant; Sztuck-Dambietz, Jolanta; Randolph, Lisa; Buakor, Khachiwan; Humphries, Oliver; Baehtz, Carsten; Eklund, Tobias; Mohrbach, Lisa Katharina; Mondal, Anshuman; Marquardt, Hauke; O Bannon, Earl Francis; Amann-Winkel, Katrin; Yoo, Choong-Shik; Zastrau, Ulf; Liermann, Hanns-Peter; Nada, Hiroki; Lee, Geun Woo |
| Journal of publication | Nature Materials |
| Year of publication | 2025 |
| Pages of publication | 1 |
| a | 20.1966 ± 0.0016 Å |
| b | 20.1966 ± 0.0016 Å |
| c | 7.8912 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3218.8 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 122 |
| Hermann-Mauguin space group symbol | I -4 2 d |
| Hall space group symbol | I -4 2bw |
| Residual factor for all reflections | 0.1275 |
| Residual factor for significantly intense reflections | 0.0941 |
| Weighted residual factors for significantly intense reflections | 0.2678 |
| Weighted residual factors for all reflections included in the refinement | 0.3422 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.328 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.2896 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 302846 (current) | 2025-10-14 | cif/ Updating files of 3000611 Original log message: Releasing structure 3000611 into public domain as published material. |
3000611.cif |
| 301462 | 2025-08-05 | cif/ Adding structures of 3000611 via cif-deposit CGI script. |
3000611.cif |
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Users of the data should acknowledge the original authors of the
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