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Information card for entry 2231124
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| Coordinates | 2231124.cif |
|---|---|
| Structure factors | 2231124.hkl |
| Original IUCr paper | HTML |
| Chemical name | Poly[[μ-aqua-tetraaquabis(μ-2-hydroxy-4-oxocyclobut-1-ene- 1,3-diolato)strontium] hemihydrate] |
|---|---|
| Formula | C8 H13 O13.5 Sr |
| Calculated formula | C8 H13 O13.5 Sr |
| SMILES | [Sr]([OH2])([OH2])([OH2])([OH2])([OH2])(OC1=C(O)C(=O)C1=O)OC1=C(O)C(=O)C1=[O][Sr]([OH2])([OH2])([OH2])([OH2])([OH2])(OC1=C(O)C(=O)C1=O)OC1=C(O)C(=O)C1=O.O |
| Title of publication | Poly[[μ-aqua-tetraaquabis(μ-2-hydroxy-4-oxocyclobut-1-ene-1,3-diolato)strontium] hemihydrate] |
| Authors of publication | Bouhali, Amira; Trifa, Chahrazed; Bouacida, Sofiane; Boudaren, Chaouki; Bataille, Thierry |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | m1130 - m1131 |
| a | 24.885 ± 0.003 Å |
| b | 8.8026 ± 0.0009 Å |
| c | 13.8918 ± 0.0017 Å |
| α | 90° |
| β | 119.609 ± 0.004° |
| γ | 90° |
| Cell volume | 2645.7 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0439 |
| Residual factor for significantly intense reflections | 0.0278 |
| Weighted residual factors for significantly intense reflections | 0.0617 |
| Weighted residual factors for all reflections included in the refinement | 0.0676 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181233 (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 2/23/11. |
2231124.cif 2231124.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. |
2231124.cif 2231124.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231124.cif 2231124.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. | 2231124.cif 2231124.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231124.cif 2231124.hkl |
| 27031 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231124 via cif-deposit CGI script. |
2231124.cif |
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Users of the data should acknowledge the original authors of the
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