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Information card for entry 2227297
Preview
| Coordinates | 2227297.cif |
|---|---|
| Structure factors | 2227297.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[diaquacadmium(II)]-μ-4,4'-sulfonyldibenzoato- κ^2^<i>O</i>^1^:<i>O</i>^1'^] |
|---|---|
| Formula | C14 H12 Cd O8 S |
| Calculated formula | C14 H12 Cd O8 S |
| SMILES | [Cd]12([OH2])([OH2])([O]=C(O1)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1=[O][Cd](O1)([OH2])[OH2])[O]=C(O2)c1ccc(S(=O)(=O)c2ccc(C(=O)[O-])cc2)cc1 |
| Title of publication | <i>catena</i>-Poly[[diaquacadmium(II)]-μ-4,4'-sulfonyldibenzoato-κ^2^<i>O</i>^1^:<i>O</i>^1'^] |
| Authors of publication | Jiao, Chang-mei |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | m1405 |
| a | 13.293 ± 0.003 Å |
| b | 5.2742 ± 0.0012 Å |
| c | 12.156 ± 0.003 Å |
| α | 90° |
| β | 116.145 ± 0.002° |
| γ | 90° |
| Cell volume | 765.1 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0351 |
| Residual factor for significantly intense reflections | 0.0324 |
| Weighted residual factors for significantly intense reflections | 0.0857 |
| Weighted residual factors for all reflections included in the refinement | 0.1019 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.235 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181193 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/72. |
2227297.cif 2227297.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227297.cif 2227297.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227297.cif 2227297.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. | 2227297.cif 2227297.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227297.cif 2227297.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227297.cif 2227297.hkl |
| 4334 | 2010-12-17 | ../uploads/cif-deposit/cod/cif Adding structures of 2227297 via cif-deposit CGI script. |
2227297.cif |
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Users of the data should acknowledge the original authors of the
structural data.