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Information card for entry 2019040
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| Coordinates | 2019040.cif |
|---|---|
| Structure factors | 2019040.hkl |
| Original IUCr paper | HTML |
| Chemical name | μ-Aqua-octaaquabis(μ-2-thiobarbiturato-κ^2^<i>O</i>:<i>O</i>')bis(2-thiobarbiturato-κ<i>O</i>)tetralithium(I) dihydrate |
|---|---|
| Formula | C16 H34 Li4 N8 O19 S4 |
| Calculated formula | C16 H34 Li4 N8 O19 S4 |
| SMILES | S=C1NC(C=C(O[Li]([OH2])([OH2])[OH2])N1)=[O][Li](OC1NC(=S)NC(=O)C=1)([OH2])[OH2][Li](OC1NC(=S)NC(=O)C=1)([O]=C1NC(=S)NC(O[Li]([OH2])([OH2])[OH2])=C1)[OH2].O.O |
| Title of publication | Bridging behaviour of the 2-thiobarbiturate anion in its complexes with Li^I^ and Na^I^ |
| Authors of publication | Golovnev, Nikolay; Molokeev, Maxim |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | 704 - 708 |
| a | 18.1669 ± 0.0016 Å |
| b | 7.2059 ± 0.0006 Å |
| c | 26.435 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3460.6 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0664 |
| Residual factor for significantly intense reflections | 0.0529 |
| Weighted residual factors for significantly intense reflections | 0.1356 |
| Weighted residual factors for all reflections included in the refinement | 0.1462 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180859 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/90. |
2019040.cif 2019040.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019040.cif 2019040.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2019040.cif 2019040.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2019040.cif 2019040.hkl |
| 87454 | 2013-08-27 | cif/ Adding structures of 2019040, 2019041 via cif-deposit CGI script. |
2019040.cif |
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Users of the data should acknowledge the original authors of the
structural data.