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Information card for entry 1529234
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| Coordinates | 1529234.cif |
|---|---|
| Structure factors | 1529234.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Catena-Bis(mu~2~-2-thiobarbiturato-O,O')-(mu~3~-acetato-O,O,O')- diaqua-neodymium(III) dihydrate |
|---|---|
| Formula | C10 H17 N4 Nd O10 S2 |
| Calculated formula | C10 H17 N4 Nd O10 S2 |
| Title of publication | Synthesis and thermal transformation of a neodymium(III) complex [Nd(HTBA)2(C2H3O2)(H2O)2].2H2O to noncentrosymmetric oxosulfate Nd2O2SO4 |
| Authors of publication | Golovnev, Nikolay; Molokeev, Maxim; Vereshchagin, Sergey; Atuchin, Victor |
| Journal of publication | Journal of Coordination Chemistry |
| Year of publication | 2015 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | 1865 |
| a | 8.5939 ± 0.0002 Å |
| b | 22.9953 ± 0.0005 Å |
| c | 10.1832 ± 0.0002 Å |
| α | 90° |
| β | 112.838 ± 0.001° |
| γ | 90° |
| Cell volume | 1854.64 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0201 |
| Residual factor for significantly intense reflections | 0.0181 |
| Weighted residual factors for significantly intense reflections | 0.0488 |
| Weighted residual factors for all reflections included in the refinement | 0.0498 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| 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. |
1529234.cif 1529234.hkl |
| 176428 | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary. |
1529234.cif 1529234.hkl |
| 152361 | 2015-07-21 | cif/ hkl/ Adding structures of 1529234 via cif-deposit CGI script. |
1529234.cif 1529234.hkl |
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Users of the data should acknowledge the original authors of the
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