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Information card for entry 1529219
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| Coordinates | 1529219.cif |
|---|---|
| Structure factors | 1529219.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | catena-(μ~4~-2-thiobarbiturato-O,O,O',S)-(2-thiobarbiturato-O)- (μ~2~-aqua)-diaqua-barium |
|---|---|
| Formula | C8 H16 Ba N4 O9 S2 |
| Calculated formula | C8 H16 Ba N4 O9 S2 |
| Title of publication | Crystal structures of two barium 2-thiobarbiturate complexes |
| Authors of publication | Golovnev, Nicolay; Molokeev, Maxim |
| Journal of publication | Journal of Structural Chemistry |
| Year of publication | 2014 |
| Journal volume | 55 |
| Journal issue | 5 |
| Pages of publication | 871 |
| a | 9.1339 ± 0.0013 Å |
| b | 9.8527 ± 0.0014 Å |
| c | 10.0198 ± 0.0014 Å |
| α | 103.674 ± 0.002° |
| β | 99.491 ± 0.002° |
| γ | 101.683 ± 0.002° |
| Cell volume | 836.3 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0727 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.0799 |
| Weighted residual factors for all reflections included in the refinement | 0.0943 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181862 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 1. |
1529219.cif 1529219.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1529219.cif 1529219.hkl |
| 152338 | 2015-07-21 | cif/ hkl/ Adding structures of 1529219 via cif-deposit CGI script. |
1529219.cif 1529219.hkl |
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Users of the data should acknowledge the original authors of the
structural data.