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Information card for entry 2240252
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| Coordinates | 2240252.cif |
|---|---|
| Structure factors | 2240252.hkl |
| Original IUCr paper | HTML |
| Chemical name | Octa-μ~3~-hydroxido-μ~6~-oxido-hexakis[tetraaquayttrium(III)] octaiodide octahydrate |
|---|---|
| Formula | H72 I8 O41 Y6 |
| Calculated formula | I8 O41 Y6 |
| SMILES | [I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[Y]1234([O]5678[Y]9%10%11([OH]%12[Y]%13%146([OH]2[Y]27([OH]1[Y]15([OH2])([OH]9[Y]8%12([OH]3%13)([OH]41)([OH2])([OH2])([OH2])[OH2])([OH]%102)([OH2])([OH2])[OH2])([OH]%11%14)([OH2])([OH2])([OH2])[OH2])([OH2])([OH2])([OH2])[OH2])([OH2])([OH2])([OH2])[OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O.O.O.O.O |
| Title of publication | Crystal structure of [Y~6~(μ~6~-O)(μ~3~-OH)~8~(H~2~O)~24~]I~8~·8H~2~O |
| Authors of publication | Le Natur, François; Calvez, Guillaume; Guillou, Olivier; Daiguebonne, Carole; Bernot, Kevin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| Pages of publication | 577 - 579 |
| a | 12.9099 ± 0.0002 Å |
| b | 14.805 ± 0.0002 Å |
| c | 14.7933 ± 0.0003 Å |
| α | 90° |
| β | 90.821 ± 0.001° |
| γ | 90° |
| Cell volume | 2827.17 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0764 |
| Residual factor for significantly intense reflections | 0.0671 |
| Weighted residual factors for significantly intense reflections | 0.1717 |
| Weighted residual factors for all reflections included in the refinement | 0.1778 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.114 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181902 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/02 |
2240252.cif 2240252.hkl |
| 181322 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/02. |
2240252.cif 2240252.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240252.cif 2240252.hkl |
| 127943 | 2014-11-28 | cif/ hkl/ Adding structures of 2240252 via cif-deposit CGI script. |
2240252.cif 2240252.hkl |
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Users of the data should acknowledge the original authors of the
structural data.