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Information card for entry 2236567
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| Coordinates | 2236567.cif |
|---|---|
| Structure factors | 2236567.hkl |
| Original IUCr paper | HTML |
| Chemical name | Poly[μ-aqua-aqua-μ~6~-(1,1-dioxo-1λ^6^,2,5-thiadiazolidine-3,4-diolato)- dilithium] |
|---|---|
| Formula | C2 H4 Li2 N2 O6 S |
| Calculated formula | C2 H4 Li2 N2 O6 S |
| SMILES | C1(=NS(=O)(=O)N=C1[O-])[O-].[Li+].[Li+].O.O |
| Title of publication | Dilithium 1,2,5-thiadiazolidine-3,4-dione 1,1-dioxide dihydrate |
| Authors of publication | McOwen, Dennis W.; Delp, Samuel A.; Boyle, Paul D.; Henderson, Wesley A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | m1228 |
| a | 7.239 ± 0.003 Å |
| b | 11.185 ± 0.003 Å |
| c | 9.786 ± 0.004 Å |
| α | 90° |
| β | 124.27 ± 0.02° |
| γ | 90° |
| Cell volume | 654.8 ± 0.4 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0252 |
| Residual factor for significantly intense reflections | 0.0222 |
| Weighted residual factors for significantly intense reflections | 0.0637 |
| Weighted residual factors for all reflections included in the refinement | 0.0653 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181287 (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 2/23/65. |
2236567.cif 2236567.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236567.cif 2236567.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236567.cif 2236567.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. | 2236567.cif 2236567.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. |
2236567.cif 2236567.hkl |
| 70145 | 2012-12-21 | cif/ Adding structures of 2236567 via cif-deposit CGI script. |
2236567.cif |
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Users of the data should acknowledge the original authors of the
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