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Information card for entry 2239413
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| Coordinates | 2239413.cif |
|---|---|
| Structure factors | 2239413.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | <i>catena</i>-poly[[dicyanido-2κ^2^<i>C</i>-(1,4,7,10,13,16-\ hexaoxacyclooctadecane-1κ^6^<i>O</i>){μ~3~-\ (2α,2β)-5,10,15,20-tetrakis[2-(2,2-\ dimethylpropanamido)phenyl]porphyrinato-\ 1κ<i>O</i>^5^:2κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''':\ 1'κ<i>O</i>^15^}cobalt(III)potassium] dihydrate] |
|---|---|
| Formula | C78 H92 Co K N10 O12 |
| Calculated formula | C78 H92 Co K N10 O12 |
| SMILES | [K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.[Co]123(n4c5=C(c6ccc(=C(c7ccc(C(=c8ccc(C(=c4cc5)c4ccccc4NC(=O)C(C)(C)C)[n]28)c2ccccc2NC(=O)C(C)(C)C)n17)c1ccccc1NC(=O)C(C)(C)C)[n]36)c1ccccc1NC(=O)C(C)(C)C)(C#N)C#N.O.O |
| Title of publication | A one-dimensional polymeric cobalt(III)‒potassium complex with 18-crown-6, cyanide and porphyrinate ligands |
| Authors of publication | Belghith, Yassine; Toumi, Hamza; Daran, Jean-Claude; Nasri, Habib |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | m104 - m105 |
| a | 9.1885 ± 0.0003 Å |
| b | 14.4631 ± 0.0004 Å |
| c | 14.6845 ± 0.0004 Å |
| α | 98.342 ± 0.002° |
| β | 102.17 ± 0.002° |
| γ | 93.101 ± 0.002° |
| Cell volume | 1880.2 ± 0.1 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.048 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.1001 |
| Weighted residual factors for all reflections included in the refinement | 0.1049 |
| 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 |
|---|---|---|---|
| 181894 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239413.cif 2239413.hkl |
| 181313 | 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 2/23/94. |
2239413.cif 2239413.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2239413.cif 2239413.hkl |
| 110696 | 2014-04-19 | cif/ hkl/ Adding structures of 2239413 via cif-deposit CGI script. |
2239413.cif 2239413.hkl |
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