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Information card for entry 2102815
Preview
| Coordinates | 2102815.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C2 H2 Cs2 O5 |
|---|---|
| Calculated formula | C2 H2 Cs2 O5 |
| SMILES | C(=O)([O-])C(=O)[O-].O.[Cs+].[Cs+] |
| Title of publication | Rapid structure determination of the hydrogen-containing compound Cs~2~C~2~O~4~·H~2~O by joint single-crystal X-ray and powder neutron diffraction |
| Authors of publication | Weller, Mark T.; Henry, Paul F.; Light, Mark E. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2007 |
| Journal volume | 63 |
| Journal issue | 3 |
| Pages of publication | 426 - 432 |
| a | 10.0748 ± 0.0005 Å |
| b | 6.6473 ± 0.0003 Å |
| c | 11.2997 ± 0.0006 Å |
| α | 90° |
| β | 107.189 ± 0.003° |
| γ | 90° |
| Cell volume | 722.94 ± 0.06 Å3 |
| Cell temperature | 289 ± 2 K |
| Ambient diffraction temperature | 289 ± 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 | 0.0314 |
| Residual factor for significantly intense reflections | 0.0249 |
| Weighted residual factors for significantly intense reflections | 0.0513 |
| Weighted residual factors for all reflections included in the refinement | 0.0536 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.168 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176768 (current) | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2102815.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2102815.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2102815.cif |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2102815.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2102815.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
2102815.cif |
| 340 | 2008-04-05 | Fixing CIF files headers in the CIF files from the Acta-Cryst-B/ retrospecive deposition. |
2102815.cif |
| 326 | 2008-04-03 | Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site. |
2102815.cif |
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Users of the data should acknowledge the original authors of the
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