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Information card for entry 2240570
Preview
| Coordinates | 2240570.cif |
|---|---|
| Structure factors | 2240570.hkl |
| Original IUCr paper | HTML |
| Chemical name | Poly[μ~2~-aqua-aqua(m~2~-4-nitro-2,5,6-trioxo-1,2,5,6-tetrahydropyridin-3-olato)hemi-μ~4~-oxalato-barium(II)] |
|---|---|
| Formula | C12 H10 Ba2 N4 O20 |
| Calculated formula | C12 H10 Ba2 N4 O20 |
| SMILES | C1(=O)C([O-])=C(C(=O)C(=O)N1)N(=O)=O.[O-]C(=O)C(=O)[O-].[Ba+2].O.O.C1(=O)C([O-])=C(C(=O)C(=O)N1)N(=O)=O.O.[Ba+2].O |
| Title of publication | Crystal structure of poly[μ~2~-aqua-aqua(μ~2~-4-nitro-2,5,6-trioxo-1,2,5,6-tetrahydropyridin-3-olato)hemi-μ~4~-oxalato-barium(II)] |
| Authors of publication | Alabada, Rusul; Kovalchukova, Olga; Polyakova, Irina; Strashnova, Svetlana; Sergienko, Vladimir |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | 459 - 462 |
| a | 10.3283 ± 0.0011 Å |
| b | 7.9868 ± 0.0008 Å |
| c | 13.076 ± 0.0014 Å |
| α | 90° |
| β | 96.419 ± 0.002° |
| γ | 90° |
| Cell volume | 1071.88 ± 0.19 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0553 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0861 |
| Weighted residual factors for all reflections included in the refinement | 0.0925 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181905 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05 |
2240570.cif 2240570.hkl |
| 181325 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/05. |
2240570.cif 2240570.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240570.cif 2240570.hkl |
| 135222 | 2015-04-10 | cif/ hkl/ Adding structures of 2240570 via cif-deposit CGI script. |
2240570.cif 2240570.hkl |
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