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Information card for entry 2104972
Preview
| Coordinates | 2104972.cif |
|---|---|
| Structure factors | 2104972.hkl |
| Original IUCr paper | HTML |
| Formula | Ca H1.25 O4.625 Se |
|---|---|
| Calculated formula | Ca H1.25 O4.625 Se |
| Title of publication | CaSeO~4~·0.625H~2~O ‒ water channel occupation in a bassanite related structure |
| Authors of publication | Fritz, Susanne; Schmidt, Horst; Paschke, Iris; Magdysyuk, Oxana V.; Dinnebier, Robert E.; Freyer, Daniela; Voigt, Wolfgang |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | 293 - 301 |
| a | 14.1681 ± 0.0002 Å |
| b | 14.1681 ± 0.0002 Å |
| c | 13.4241 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 2333.67 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Cell measurement pressure | 101.3 kPa |
| Number of distinct elements | 4 |
| Space group number | 154 |
| Hermann-Mauguin space group symbol | P 32 2 1 |
| Hall space group symbol | P 32 2" |
| Residual factor for all reflections | 0.0514 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0683 |
| Weighted residual factors for all reflections included in the refinement | 0.0738 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180908 (current) | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/49. |
2104972.cif 2104972.hkl |
| 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. |
2104972.cif 2104972.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2104972.cif 2104972.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2104972.cif 2104972.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2104972.cif 2104972.hkl |
| 27227 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2104972, 2104973 via cif-deposit CGI script. |
2104972.cif |
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Users of the data should acknowledge the original authors of the
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