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Information card for entry 2105042
Preview
| Coordinates | 2105042.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | AMCSD |
| Mineral name | Bassanite |
|---|---|
| Formula | Ca H O4.5 S |
| Calculated formula | Ca H O4.5 S |
| SMILES | [Ca+2].S(=O)(=O)([O-])[O-].O |
| Title of publication | Water channel structure of bassanite at high air humidity: crystal structure of CaSO~4~·0.625H~2~O |
| Authors of publication | Schmidt, Horst; Paschke, Iris; Freyer, Daniela; Voigt, Wolfgang |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | 467 - 475 |
| a | 17.518 ± 0.0008 Å |
| b | 6.9291 ± 0.0001 Å |
| c | 12.0344 ± 0.0002 Å |
| α | 90° |
| β | 133.655 ± 0.004° |
| γ | 90° |
| Cell volume | 1056.89 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0577 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.0883 |
| Weighted residual factors for all reflections included in the refinement | 0.0956 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.973 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282068 (current) | 2023-03-26 | cod/ (saulius@tasmanijos-velnias) Adding the '_cod_related_entry_...' loop to those COD AMCSD entries that lacked it, and adding the related AMCSD database ID to this loop. |
2105042.cif |
| 282053 | 2023-03-24 | cod/ (saulius@tasmanijos-velnias) Updating the existing COD records from the recent AMCSD downloads: - Adding AMCSD IDs to those COD records that exacly matched the AMCSD structures (comparing unit cells, space groups, coordinates and measurement conditions) but did not yet have the AMCSD ID; - Adding new mineral names, compound sources, measurement conditions (when those were missing) and other informations from the AMCSD CIFs. |
2105042.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2105042.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2105042.cif |
| 31831 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2105041, 2105042 via cif-deposit CGI script. |
2105042.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.