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Information card for entry 2236419
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| Coordinates | 2236419.cif |
|---|---|
| Structure factors | 2236419.hkl |
| Original IUCr paper | HTML |
| Chemical name | Poly[hexaaqua(μ~4~-pyrimidine-4,6-dicarboxylato)tetralithium] |
|---|---|
| Formula | C6 H8 Li2 N2 O7 |
| Calculated formula | C6 H8 Li2 N2 O7 |
| SMILES | C(=O)([O-])c1ncnc(c1)C(=O)[O-].O.O.O.[Li+].[Li+] |
| Title of publication | Poly[hexaaquabis(μ~4~-pyrimidine-4,6-dicarboxylato)tetralithium] |
| Authors of publication | Starosta, Wojciech; Leciejewicz, Janusz |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | m1270 - m1271 |
| a | 6.7014 ± 0.0013 Å |
| b | 11.755 ± 0.002 Å |
| c | 12.251 ± 0.003 Å |
| α | 90° |
| β | 98.38 ± 0.03° |
| γ | 90° |
| Cell volume | 954.8 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0594 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.1121 |
| Weighted residual factors for all reflections included in the refinement | 0.1263 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.946 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181286 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/64. |
2236419.cif 2236419.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2236419.cif 2236419.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236419.cif 2236419.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. | 2236419.cif 2236419.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236419.cif 2236419.hkl |
| 69989 | 2012-12-21 | cif/ Adding structures of 2236419 via cif-deposit CGI script. |
2236419.cif |
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Users of the data should acknowledge the original authors of the
structural data.