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Information card for entry 4106178
Preview
| Coordinates | 4106178.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [(HL)2Fe6(NCMe)2]PF6 |
|---|---|
| Formula | C54 H60 F6 Fe6 N16 P |
| Calculated formula | C54 H60 F6 Fe6 N16 P |
| SMILES | CC12C[N]34c5ccccc5[NH]5[Fe]6789%10%11([N]%12%13CC%14(C[N]%156c6ccccc6[NH]6[Fe]%16%17%18358([N]#CC)[Fe]35849([NH]7c4c%12cccc4)[NH]4c7ccccc7[N]3(C2)[Fe]2379%175[N]%16(C1)c1ccccc1[NH]2[Fe]1%11%156%189[N]2(C%14)c5ccccc5[NH]3[Fe]%10%1384712[N]#CC)C)[N]#CC.[P](F)(F)(F)(F)(F)[F-].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 | 10.089 ± 0.007 Å |
| b | 11.036 ± 0.008 Å |
| c | 25.286 ± 0.018 Å |
| α | 90° |
| β | 98.095 ± 0.015° |
| γ | 90° |
| Cell volume | 2787 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.1558 |
| Residual factor for significantly intense reflections | 0.0932 |
| Weighted residual factors for significantly intense reflections | 0.2412 |
| Weighted residual factors for all reflections included in the refinement | 0.2792 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| 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. |
4106178.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106178.cif |
| 52969 | 2012-04-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4106178 via cif-deposit CGI script. |
4106178.cif |
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