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Information card for entry 4338321
Preview
| Coordinates | 4338321.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H66 Al2 Cl2 Fe2 N6 |
|---|---|
| Calculated formula | C26 H66 Al2 Cl2 Fe2 N6 |
| SMILES | C1C[N]2([Fe]3456([N]1(CC[N]3(CC2)C)C)[H][Al]1234([Fe]47([N]8(CC[N]7(CC[N]4(CC8)C)C)C)([H]1)([H]2)[H]3)([H]5)[H]6)C.[Al](CC(C)C)(Cl)(CC(C)C)Cl |
| Title of publication | Aluminum-Stabilized Low-Spin Iron(II) Hydrido Complexes of 1,4,7-Trimethyl-1,4,7-triazacyclononane. |
| Authors of publication | Oishi, Masataka; Endo, Togo; Oshima, Masato; Suzuki, Hiroharu |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 10 |
| Pages of publication | 5100 - 5108 |
| a | 12.3874 ± 0.0007 Å |
| b | 11.9798 ± 0.0007 Å |
| c | 25.1828 ± 0.0015 Å |
| α | 90° |
| β | 92.973 ± 0.0017° |
| γ | 90° |
| Cell volume | 3732.1 ± 0.4 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0403 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.0839 |
| Weighted residual factors for all reflections included in the refinement | 0.0865 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179486 (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 4/33/83. |
4338321.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4338321.cif |
| 115706 | 2014-06-05 | cif/ Updating files of 4338320, 4338321, 4338322, 4338323 Original log message: Adding full bibliography for 4338320--4338323.cif. |
4338321.cif |
| 112937 | 2014-05-07 | cif/ Adding structures of 4338320, 4338321, 4338322, 4338323 via cif-deposit CGI script. |
4338321.cif |
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Users of the data should acknowledge the original authors of the
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