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Information card for entry 2226706
Preview
| Coordinates | 2226706.cif |
|---|---|
| Structure factors | 2226706.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>')nickel(II) propane-1,3-diol solvate |
|---|---|
| Formula | C27 H24 N4 Ni O6 S |
| Calculated formula | C27 H24 N4 Ni O6 S |
| SMILES | c1[n]2c3c(ccc4ccc[n](c34)[Ni]342(OS(=O)(=O)O3)[n]2cccc3ccc5ccc[n]4c5c23)cc1.OCCCO |
| Title of publication | Bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(sulfato-κ^2^<i>O</i>,<i>O</i>')nickel(II) propane-1,3-diol solvate |
| Authors of publication | Ni, Chao; Zhong, Kai-Long; Cui, Jiang-Dong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | m746 - m747 |
| a | 18.243 ± 0.004 Å |
| b | 12.44 ± 0.003 Å |
| c | 13.18 ± 0.003 Å |
| α | 90° |
| β | 121.58 ± 0.03° |
| γ | 90° |
| Cell volume | 2548.2 ± 1.3 Å3 |
| Cell temperature | 223.15 K |
| Ambient diffraction temperature | 223.15 K |
| Number of distinct elements | 6 |
| 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 | 0.0373 |
| Residual factor for significantly intense reflections | 0.0337 |
| Weighted residual factors for significantly intense reflections | 0.0907 |
| Weighted residual factors for all reflections included in the refinement | 0.0929 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181188 (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 2/22/67. |
2226706.cif 2226706.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. |
2226706.cif 2226706.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226706.cif 2226706.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. | 2226706.cif 2226706.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226706.cif 2226706.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226706.cif 2226706.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226706.cif |
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Users of the data should acknowledge the original authors of the
structural data.