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Information card for entry 1518028
Preview
| Coordinates | 1518028.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H49.5 Cl F12 Fe Li2 N O6 |
|---|---|
| Calculated formula | C36 H49.5 Cl F12 Fe Li2 N O6 |
| SMILES | [Fe]123[Cl]4[Li]5([F]C(F)(F)C(C(F)(F)F)([O]15)c1c(N3c3c(C5(C(F)(F)F)C([F][Li]4([O]25)([O](CC)CC)[O]2CCCC2)(F)F)cc(cc3)C)ccc(c1)C)([O](CC)CC)[O](CC)CC |
| Title of publication | A high-spin square-planar Fe(ii) complex stabilized by a trianionic pincer-type ligand and conclusive evidence for retention of geometry and spin state in solution |
| Authors of publication | Pascualini, M. E.; Di Russo, N. V.; Thuijs, A. E.; Ozarowski, A.; Stoian, S. A.; Abboud, K. A.; Christou, G.; Veige, A. S. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 1 |
| Pages of publication | 608 |
| a | 12.26 ± 0.0008 Å |
| b | 12.5792 ± 0.0008 Å |
| c | 15.8788 ± 0.0011 Å |
| α | 75.171 ± 0.001° |
| β | 71.664 ± 0.001° |
| γ | 67.768 ± 0.001° |
| Cell volume | 2125.4 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0954 |
| Residual factor for significantly intense reflections | 0.08 |
| Weighted residual factors for significantly intense reflections | 0.2091 |
| Weighted residual factors for all reflections included in the refinement | 0.2251 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1518028.cif |
| 130984 | 2015-02-04 | cif/ Updating files of 1518028 Original log message: Adding full bibliography for 1518028.cif. |
1518028.cif |
| 125442 | 2014-10-16 | cif/ Adding structures of 1518028 via cif-deposit CGI script. |
1518028.cif |
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Users of the data should acknowledge the original authors of the
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