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Information card for entry 4106177
Preview
| Coordinates | 4106177.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Na(Et2O)2(NCMe)2][(HL)2Fe6] |
|---|---|
| Formula | C58 H74 Fe6 N14 Na O2 |
| Calculated formula | C58 H74 Fe6 N14 Na O2 |
| SMILES | [NH]12c3c(cccc3)[N]34[Fe]567891[NH]1c%10c([N]%11%12CC%13(C)C[N]%14%15c%16ccccc%16[NH]%16[Fe]%17%18%19%20%21%14[N]%14(C%13)c%13c([NH]%22[Fe]%23%24%2546%18[N]4(CC(C)(C3)C[N]35c5ccccc5[NH]5[Fe]71%11%15%19([Fe]8%16%20%24435)[Fe]29%12%21%14%22%25)c1ccccc1[NH]%17%23)cccc%13)cccc%10.[Na]([O](CC)CC)([O](CC)CC)([N]#CC)[N]#CC |
| Title of publication | [(HL)2Fe6(NCMe)m]n+ (m = 0, 2, 4, 6; n= -1, 0, 1, 2, 3, 4, 6): An Electron-Transfer Series Featuring Octahedral Fe6 Clusters Supported by a Hexaamide Ligand Platform |
| Authors of publication | Qinliang Zhao; T. David Harris; Theodore A. Betley |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 8293 - 8306 |
| a | 10.207 ± 0.004 Å |
| b | 11.848 ± 0.004 Å |
| c | 12.43 ± 0.005 Å |
| α | 95.754 ± 0.006° |
| β | 93.572 ± 0.006° |
| γ | 109.697 ± 0.005° |
| Cell volume | 1400.7 ± 0.9 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 | 0.0829 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.1027 |
| Weighted residual factors for all reflections included in the refinement | 0.1159 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178807 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/61. |
4106177.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106177.cif |
| 52968 | 2012-04-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4106177 via cif-deposit CGI script. |
4106177.cif |
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