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Information card for entry 1517445
Preview
| Coordinates | 1517445.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C104 H128 B Gd2 N6 O4 |
|---|---|
| Calculated formula | C104 H128 B Gd2 N6 O4 |
| SMILES | [Gd]123456789%10([n]%11ccccc%11c%11[n]1c(c1[n]%12[Gd]%13%14%15%16%17%18%19%20([n]%21ccccc%21c%11%12)([n]%11ccccc1%11)([c]1([c]%15([c]%14([c]%13([c]1%19C)C)C)C)C)[c]1([c]%16([c]%17([c]%18([c]1%20C)C)C)C)C)c1[n]2cccc1)([c]1([c]6([c]5([c]4([c]31C)C)C)C)C)[c]1([c]9([c]8([c]%10([c]71C)C)C)C)C.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Exchange coupling and magnetic blocking in dilanthanide complexes bridged by the multi-electron redox-active ligand 2,3,5,6-tetra(2-pyridyl)pyrazine |
| Authors of publication | Demir, Selvan; Nippe, Michael; Gonzalez, Miguel I.; Long, Jeffrey R. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 12 |
| Pages of publication | 4701 |
| a | 16.4717 ± 0.0006 Å |
| b | 17.8945 ± 0.0007 Å |
| c | 18.2112 ± 0.0007 Å |
| α | 115.277 ± 0.002° |
| β | 98.616 ± 0.002° |
| γ | 102.884 ± 0.002° |
| Cell volume | 4545.2 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0757 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.0745 |
| Weighted residual factors for all reflections included in the refinement | 0.085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1517445.cif |
| 126327 | 2014-11-06 | cif/ Updating files of 1517443, 1517444, 1517445, 1517446 Original log message: Adding full bibliography for 1517443--1517446.cif. |
1517445.cif |
| 122516 | 2014-08-27 | cif/ Adding structures of 1517443, 1517444, 1517445, 1517446 via cif-deposit CGI script. |
1517445.cif |
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Users of the data should acknowledge the original authors of the
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