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Information card for entry 2235897
Preview
| Coordinates | 2235897.cif |
|---|---|
| Structure factors | 2235897.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(μ~3~-pyrimidine-4-carboxylato)bis(μ~2~-pyrimidine-4- carboxylato)tetrakis(aqualithium) |
|---|---|
| Formula | C20 H20 Li4 N8 O12 |
| Calculated formula | C20 H20 Li4 N8 O12 |
| SMILES | [Li]123([OH2])[n]4c(ccnc4)C(=[O]4)[O]1[Li]([OH2])([O]2C(=O)c1[n]3cncc1)[O]=C(c1ccnc[n]12)[O]1[Li]4([OH2])[O]3[Li]12([OH2])[n]1cnccc1C3(=O) |
| Title of publication | Bis(μ~3~-pyrimidine-4-carboxylato)bis(μ~2~-pyrimidine-4-carboxylato)tetrakis(aqualithium) |
| Authors of publication | Starosta, Wojciech; Leciejewicz, Janusz |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | m1065 - m1066 |
| a | 7.275 ± 0.0015 Å |
| b | 7.9108 ± 0.0016 Å |
| c | 12.966 ± 0.003 Å |
| α | 77.91 ± 0.03° |
| β | 84.59 ± 0.03° |
| γ | 67.23 ± 0.03° |
| Cell volume | 672.7 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.092 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.131 |
| Weighted residual factors for all reflections included in the refinement | 0.1644 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181280 (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 2/23/58. |
2235897.cif 2235897.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2235897.cif 2235897.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235897.cif 2235897.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. | 2235897.cif 2235897.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235897.cif 2235897.hkl |
| 65973 | 2012-09-06 | cif/ Adding structures of 2235897 via cif-deposit CGI script. |
2235897.cif |
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Users of the data should acknowledge the original authors of the
structural data.