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Information card for entry 2236896
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| Coordinates | 2236896.cif |
|---|---|
| Structure factors | 2236896.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(sulfato-<i>O</i>)copper(II) propane-1,3-diol monosolvate |
|---|---|
| Formula | C27 H24 Cu N4 O6 S |
| Calculated formula | C27 H24 Cu N4 O6 S |
| SMILES | [Cu]12(OS(=O)(=O)[O-])([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13.OCCCO |
| Title of publication | Bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(sulfato-<i>O</i>)copper(II) propane-1,3-diol monosolvate |
| Authors of publication | Zhong, Kai-Long |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | m1555 |
| a | 17.523 ± 0.004 Å |
| b | 12.562 ± 0.003 Å |
| c | 13.438 ± 0.003 Å |
| α | 90° |
| β | 123.44 ± 0.03° |
| γ | 90° |
| Cell volume | 2468.4 ± 1.3 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 | 0.037 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0936 |
| Weighted residual factors for all reflections included in the refinement | 0.0944 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181290 (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 2/23/68. |
2236896.cif 2236896.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. |
2236896.cif 2236896.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236896.cif 2236896.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. | 2236896.cif 2236896.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236896.cif 2236896.hkl |
| 71159 | 2013-01-18 | cif/ Adding structures of 2236896 via cif-deposit CGI script. |
2236896.cif |
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Users of the data should acknowledge the original authors of the
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