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Information card for entry 4331150
Preview
| Coordinates | 4331150.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Fe^II^{(CN)Fe^III^(msalept)}~6~]Cl~2~.10H~2~O |
|---|---|
| Formula | C132 H170 Cl2 Fe7 N24 O34 |
| Calculated formula | C132 H150 Fe7 N24 O24 |
| SMILES | C([Fe](C#[N][Fe]1234Oc5c(cccc5C=[N]2CC[NH]3CCC[N]4=Cc2cccc(OC)c2O1)OC)(C#[N][Fe]1234Oc5c(cccc5C=[N]2CC[NH]3CCC[N]4=Cc2cccc(OC)c2O1)OC)(C#[N][Fe]1234Oc5c(cccc5C=[N]2CC[NH]3CCC[N]4=Cc2cccc(OC)c2O1)OC)(C#[N][Fe]1234Oc5c(cccc5C=[N]2CC[NH]3CCC[N]4=Cc2cccc(OC)c2O1)OC)C#[N][Fe]1234Oc5c(cccc5C=[N]2CC[NH]3CCC[N]4=Cc2cccc(OC)c2O1)OC)#[N][Fe]1234Oc5c(cccc5C=[N]2CC[NH]3CCC[N]4=Cc2cccc(OC)c2O1)OC |
| 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 | 29.4119 ± 0.0003 Å |
| b | 29.4119 ± 0.0003 Å |
| c | 15.435 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 11563.3 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0664 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.1135 |
| Weighted residual factors for all reflections included in the refinement | 0.118 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179414 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/11. |
4331150.cif |
| 80613 | 2013-04-08 | cif/ Adding structures of 4331150 via cif-deposit CGI script. |
4331150.cif |
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