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Information card for entry 1547353
Preview
| Coordinates | 1547353.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C Ca O3 |
|---|---|
| Calculated formula | C Ca O3 |
| SMILES | [Ca+2].O=C([O-])[O-] |
| Title of publication | Structural evolution of calcite at high temperatures: Phase V unveiled |
| Authors of publication | Nobuo Ishizawa; Hayato Setoguchi; Kazumichi Yanagisawa |
| Journal of publication | Scientific Reports |
| Year of publication | 2013 |
| Journal volume | 3 |
| Pages of publication | 2832 |
| a | 4.9763 ± 0.0001 Å |
| b | 4.9763 ± 0.0001 Å |
| c | 17.3134 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 371.301 ± 0.015 Å3 |
| Cell temperature | 787 K |
| Ambient diffraction temperature | 787 K |
| Number of distinct elements | 3 |
| Space group number | 167 |
| Hermann-Mauguin space group symbol | R -3 c :H |
| Hall space group symbol | -R 3 2"c |
| Residual factor for all reflections | 0.0271 |
| Residual factor for significantly intense reflections | 0.0269 |
| Weighted residual factors for significantly intense reflections | 0.0342 |
| Weighted residual factors for all reflections included in the refinement | 0.0344 |
| Goodness-of-fit parameter for significantly intense reflections | 2.68 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.67 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288072 (current) | 2023-12-06 | cif/ Reverted a previous modification that incorrectly changed data name '_atom_site_refinement_flags' to '_atom_site_refinement_flags'. This issue arose due to a mistake in the data name replacement file distributed with the cod-tools software package. This issue has now also been corrected. |
1547353.cif |
| 288070 | 2023-12-06 | cif/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9818. This change affected only the misspelt variants of the '_atom_site_site_symmetry_multiplicity' and '_atom_site_refinement_flag' data names. |
1547353.cif |
| 201301 | 2017-09-26 | cif/ Adding structures of 1547353 via cif-deposit CGI script. |
1547353.cif |
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Users of the data should acknowledge the original authors of the
structural data.