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Information card for entry 2231413
Preview
| Coordinates | 2231413.cif |
|---|---|
| Structure factors | 2231413.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(sulfato- κ^2^<i>O</i>,<i>O</i>')copper(II) ethane-1,2-diol monosolvate |
|---|---|
| Formula | C26 H22 Cu N4 O6 S |
| Calculated formula | C26 H22 Cu N4 O6 S |
| SMILES | [Cu]12([n]3c4c(ccc3)ccc3c4[n]2ccc3)([n]2c3c4[n]1cccc4ccc3ccc2)OS(=O)(=O)[O-].OCCO |
| Title of publication | Bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(sulfato-<i>O</i>)copper(II) ethane-1,2-diol monosolvate |
| Authors of publication | Zhong, Kai-Long |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | m1215 - m1216 |
| a | 17.666 ± 0.004 Å |
| b | 11.992 ± 0.002 Å |
| c | 13.122 ± 0.003 Å |
| α | 90° |
| β | 120.96 ± 0.03° |
| γ | 90° |
| Cell volume | 2383.8 ± 1.1 Å3 |
| Cell temperature | 223.15 K |
| Ambient diffraction temperature | 223.15 K |
| Number of distinct elements | 6 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0417 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.0995 |
| Weighted residual factors for all reflections included in the refinement | 0.1015 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181236 (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 2/23/14. |
2231413.cif 2231413.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. |
2231413.cif 2231413.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231413.cif 2231413.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. | 2231413.cif 2231413.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231413.cif 2231413.hkl |
| 27538 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231413 via cif-deposit CGI script. |
2231413.cif |
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Users of the data should acknowledge the original authors of the
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