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Information card for entry 4513039
Preview
| Coordinates | 4513039.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C86 H139 Co2 Gd4 N5 O29 |
|---|---|
| Calculated formula | C86 H139 Co2 Gd4 N5 O29 |
| SMILES | [Gd]1234567([O](C)c8cc(C)cc9c8[O]1[Co]18%10%11[OH]%12[Gd]%13%14%15([O](c%16cc(cc(C[N]%10(C9)CC[N]%11(C)C)c%12%16)C)C)([OH]9[Gd]%10%11%12([O]%16[Co]%17%18%19%20[O]%21[Gd]9([O](C)c9cc(C)cc(c%219)C[N]%19(Cc9cc(C)cc([O]%10C)c%169)CC[N]%20(C)C)([OH]%11%17)([OH]2%13)([O]5C(=[O]6)C(C)(C)C)([O]=C(O%18)C(C)(C)C)[O]=C(O7)C(C)(C)C)([OH2]3)([O]%14C(=[O]%12)C(C)(C)C)([O]=C(O%15)C(C)(C)C)OC(=O)C(C)(C)C)([OH]41)[O]=C(O8)C(C)(C)C)OC(=O)C(C)(C)C.N#CC |
| Title of publication | Hexanuclear 3d‒4f Neutral CoII2LnIII4Clusters: Synthesis, Structure, and Magnetism |
| Authors of publication | Goura, Joydeb; Chakraborty, Amit; Walsh, James P. S.; Tuna, Floriana; Chandrasekhar, Vadapalli |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 7 |
| Pages of publication | 3157 |
| a | 15.794 ± 0.005 Å |
| b | 41.582 ± 0.005 Å |
| c | 17.323 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 101.674 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 11141 ± 5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0932 |
| Residual factor for significantly intense reflections | 0.0715 |
| Weighted residual factors for significantly intense reflections | 0.1987 |
| Weighted residual factors for all reflections included in the refinement | 0.2232 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4513039.cif |
| 140074 | 2015-07-05 | cif/ Updating files of 4513039, 4513040, 4513041 Original log message: Adding full bibliography for 4513039--4513041.cif. |
4513039.cif |
| 137533 | 2015-05-30 | cif/ Adding structures of 4513039, 4513040, 4513041 via cif-deposit CGI script. |
4513039.cif |
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Users of the data should acknowledge the original authors of the
structural data.