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Information card for entry 4331149
Preview
| Coordinates | 4331149.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | '[Fe^II^{(CN)Fe^III^(saldet)}~6~]Cl~2~.H~2~O |
|---|---|
| Formula | C114 H116 Cl2 Fe7 N24 O13 |
| Calculated formula | C114 H114 Fe7 N24 O12 |
| SMILES | C1#[N][Fe]2345[N](=Cc6c(cccc6)O3)CC[NH]5CC[N]3=Cc5ccccc5O[Fe]5673[N]#C[Fe]381(C#[N][Fe]19%10([N](=Cc%11c(cccc%11)O9)CC[NH]1CC[N]2=Cc1c(O4)cccc1)[N](CC[NH]6CC[N]5=Cc1c(cccc1)O7)=Cc1ccccc1O%10)C#[N][Fe]1245[N](=Cc6c(cccc6)O4)CC[NH]1CC[N]1=Cc4ccccc4O[Fe]461([N]#C8)[N](=Cc1c(cccc1)O6)CC[NH]4CC[N]1=Cc4ccccc4O[Fe]461([N]#C3)[N](=Cc1c(cccc1)O6)CC[NH]4CC[N]2=Cc1ccccc1O5 |
| Title of publication | Mixed-Valence Heptanuclear Iron Complexes with Ferromagnetic Interaction |
| Authors of publication | Ivan Šalitroš; Roman Boča; Radovan Herchel; Ján Moncol; Ivan Nemec; Mario Ruben; Franz Renz |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2012 |
| Journal volume | 51 |
| Pages of publication | 12755 - 12767 |
| a | 24.1809 ± 0.0007 Å |
| b | 24.1809 ± 0.0007 Å |
| c | 24.1809 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 14139 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 205 |
| Hermann-Mauguin space group symbol | P a -3 |
| Hall space group symbol | -P 2ac 2ab 3 |
| Residual factor for all reflections | 0.0466 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.1068 |
| Weighted residual factors for all reflections included in the refinement | 0.11 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4331149.cif |
| 80612 | 2013-04-08 | cif/ Adding structures of 4331149 via cif-deposit CGI script. |
4331149.cif |
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Users of the data should acknowledge the original authors of the
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