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Information card for entry 4106181
Preview
| Coordinates | 4106181.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [(HL)2Fe6(NCMe)6][PF6]4 |
|---|---|
| Formula | C62 H72 F24 Fe6 N20 P4 |
| Calculated formula | C62 H72 F24 Fe6 N20 P4 |
| SMILES | CC12C[N]34c5ccccc5[NH]5[Fe]6789%103([N]3(C1)c1ccccc1[NH]1[Fe]%11%12%13%1473([N]#CC)[Fe]37%15%1681([N]1(c8ccccc8[NH]63)CC3(C)C[N]67c7ccccc7[NH]%12[Fe]78%12%13%156([N]6(C3)c3ccccc3[NH]3[Fe]59%16186([N]#CC)[Fe]14%10%14%123([N]%11(C2)c2ccccc2[NH]71)[N]#CC)[N]#CC)[N]#CC)[N]#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(#N)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(#N)C |
| 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 | 24.607 ± 0.004 Å |
| b | 15.053 ± 0.003 Å |
| c | 21.417 ± 0.004 Å |
| α | 90° |
| β | 110.316 ± 0.003° |
| γ | 90° |
| Cell volume | 7440 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 all reflections | 0.0625 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.1002 |
| Weighted residual factors for all reflections included in the refinement | 0.1121 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
4106181.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106181.cif |
| 52972 | 2012-04-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4106181 via cif-deposit CGI script. |
4106181.cif |
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