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Information card for entry 2240516
Preview
| Coordinates | 2240516.cif |
|---|---|
| Structure factors | 2240516.hkl |
| Original IUCr paper | HTML |
| Chemical name | {2,2'-[<i>N</i>,<i>N</i>'-Bis(pyridin-2-ylmethyl)cyclohexane-<i>trans</i>-1,2-diyldi(nitrilo)]diacetato}cobalt(III) hexafluoridophosphate |
|---|---|
| Formula | C22 H26 Co F6 N4 O4 P |
| Calculated formula | C22 H26 Co F6 N4 O4 P |
| SMILES | c1c2C[N]34CC(=O)O[Co]564([n]2ccc1)[n]1ccccc1C[N]5(CC(=O)O6)[C@H]1[C@H]3CCCC1.c1c2C[N]34CC(=O)O[Co]564([n]2ccc1)[n]1ccccc1C[N]5(CC(=O)O6)[C@@H]1[C@@H]3CCCC1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Crystal structure of {2,2'-[<i>N</i>,<i>N</i>'-bis(pyridin-2-ylmethyl)cyclohexane-<i>trans</i>-1,2-diyldi(nitrilo)]diacetato}cobalt(III) hexafluoridophosphate |
| Authors of publication | McLauchlan, Craig C.; Kissel, Daniel S.; Herlinger, Albert W. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| Pages of publication | 380 - 384 |
| a | 13.9848 ± 0.0004 Å |
| b | 14.6221 ± 0.0004 Å |
| c | 22.2177 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4543.2 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 73 |
| Hermann-Mauguin space group symbol | I b c a |
| Hall space group symbol | -I 2b 2c |
| Residual factor for all reflections | 0.0287 |
| Residual factor for significantly intense reflections | 0.027 |
| Weighted residual factors for significantly intense reflections | 0.077 |
| Weighted residual factors for all reflections included in the refinement | 0.0786 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181905 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05 |
2240516.cif 2240516.hkl |
| 181325 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/05. |
2240516.cif 2240516.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240516.cif 2240516.hkl |
| 134249 | 2015-03-22 | cif/ hkl/ Adding structures of 2240516 via cif-deposit CGI script. |
2240516.cif 2240516.hkl |
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Users of the data should acknowledge the original authors of the
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