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Information card for entry 2104968
Preview
| Coordinates | 2104968.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C84 H106 B2 Co2 N4 O10 |
|---|---|
| Calculated formula | C84 H106 B2 Co2 N4 O10 |
| SMILES | c1ccc(cc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1ccc(cc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.Cc1cc2C[N]3(C)CC[OH][Co]4563[O]3c2c(c1)C[N]1([Co]273([O]5c3c(C[N]7(C)CC[OH]2)cc(cc3C[N]6(C)CC[OH]4)C)[OH]CC1)C.CC(=O)C.CC(=O)C.O.O |
| Title of publication | <i>d</i>-Orbital orientation in a dimer cobalt complex: link to magnetic properties? |
| Authors of publication | Deutsch, Maxime; Claiser, Nicolas; Gillet, Jean-Michel; Lecomte, Claude; Sakiyama, Hiroshi; Tone, Katsuya; Souhassou, Mohamed |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | 324 - 332 |
| a | 22.8118 ± 0.0008 Å |
| b | 19.2667 ± 0.0007 Å |
| c | 17.3077 ± 0.0006 Å |
| α | 90° |
| β | 96.176 ± 0.003° |
| γ | 90° |
| Cell volume | 7562.7 ± 0.5 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 significantly intense reflections | 0.0246 |
| Weighted residual factors for all reflections included in the refinement | 0.0346 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.73 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2104968.cif |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2104968.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2104968.cif |
| 27012 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2104968 via cif-deposit CGI script. |
2104968.cif |
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Users of the data should acknowledge the original authors of the
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