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Information card for entry 2236244
Preview
| Coordinates | 2236244.cif |
|---|---|
| Structure factors | 2236244.hkl |
| Original IUCr paper | HTML |
| Chemical name | (Cryptand-222)potassium bis(cyanato-κ<i>N</i>)(5,10,15,20-tetraphenylporphyrinato-κ^4^<i>N</i>) cobaltate(III) chlorobenzene hemisolvate |
|---|---|
| Formula | C67 H66.5 Cl0.5 Co K N8 O8 |
| Calculated formula | C64 H64 Co K N8 O8 |
| SMILES | [Co]123([n]4c5=C(c6ccc(C(=c7ccc(C(=c8ccc(=C(c4cc5)c4ccccc4)n38)c3ccccc3)[n]27)c2ccccc2)n16)c1ccccc1)(N=C=O)N=C=O.[K]1234567[N]89CC[O]7CC[O]6CC[N]1(CC[O]2CC[O]3CC8)CC[O]4CC[O]5CC9 |
| Title of publication | (2.2.2-Cryptand)potassium bis(cyanato-κ<i>N</i>)(5,10,15,20-tetraphenylporphyrinato-κ^4^<i>N</i>)cobaltate(III) chlorobenzene hemisolvate |
| Authors of publication | Belhaj Ali, Bader; Belkhiria, Mohamed Salah; Daran, Jean-Claude; Nasri, Habib |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | m1262 - m1263 |
| a | 14.7716 ± 0.0005 Å |
| b | 23.7255 ± 0.0009 Å |
| c | 18.0458 ± 0.0007 Å |
| α | 90° |
| β | 90.325 ± 0.003° |
| γ | 90° |
| Cell volume | 6324.3 ± 0.4 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0611 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1149 |
| Weighted residual factors for all reflections included in the refinement | 0.1216 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181284 (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 2/23/62. |
2236244.cif 2236244.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. |
2236244.cif 2236244.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236244.cif 2236244.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. | 2236244.cif 2236244.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. |
2236244.cif 2236244.hkl |
| 69813 | 2012-12-21 | cif/ Adding structures of 2236244 via cif-deposit CGI script. |
2236244.cif |
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