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Information card for entry 2238211
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| Coordinates | 2238211.cif |
|---|---|
| Structure factors | 2238211.hkl |
| Original IUCr paper | HTML |
| Chemical name | Poly[[pentaaquabis(μ~3~-hydrogen squarato)barium] monohydrate] |
|---|---|
| Formula | C8 H14 Ba O14 |
| Calculated formula | C8 H14 Ba O14 |
| SMILES | [Ba]([OH2])([OH2])([OH2])([OH2])([OH2])(OC1=C(C(=O)C1=O)O)OC1=C(O)C(=O)C1=[O][Ba]([OH2])([OH2])([OH2])([OH2])([OH2])(OC1=C(C(=O)C1=O)O)OC1=C(O)C(=O)C1=[O].O.O |
| Title of publication | Poly[[pentaaquabis(μ~3~-hydrogen squarato)barium] monohydrate] |
| Authors of publication | Trifa, Chahrazed; Bouhali, Amira; Bouacida, Sofiane; Boudaren, Chaouki; Merazig, Hocine |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | m366 - m367 |
| a | 11.1522 ± 0.0011 Å |
| b | 9.0268 ± 0.0008 Å |
| c | 14.3025 ± 0.0014 Å |
| α | 90° |
| β | 94.009 ± 0.005° |
| γ | 90° |
| Cell volume | 1436.3 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0132 |
| Residual factor for significantly intense reflections | 0.0125 |
| Weighted residual factors for significantly intense reflections | 0.0329 |
| Weighted residual factors for all reflections included in the refinement | 0.0335 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181304 (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 2/23/82. |
2238211.cif 2238211.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. |
2238211.cif 2238211.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238211.cif 2238211.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238211.cif 2238211.hkl |
| 87464 | 2013-08-27 | cif/ Adding structures of 2238211 via cif-deposit CGI script. |
2238211.cif |
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Users of the data should acknowledge the original authors of the
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