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Information card for entry 4309980
Preview
| Coordinates | 4309980.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H24 Cl2 Fe N2 O2 |
|---|---|
| Calculated formula | C12 H24 Cl2 Fe N2 O2 |
| SMILES | [Fe]12(Cl)(Cl)[O](C)CCC[N]1=C(C(=[N]2CCCOC)C)C |
| Title of publication | High-Spin Diimine Complexes of Iron(II) Reject Binding of Carbon Monoxide: Theoretical Analysis of Thermodynamic Factors Inhibiting or Favoring Spin-Crossover |
| Authors of publication | Ned J. Hardman; Xinggao Fang; Brian L. Scott; Robert J. Wright; Richard L. Martin; Gregory J. Kubas |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 8306 - 8316 |
| a | 10.6055 ± 0.0007 Å |
| b | 10.6869 ± 0.0007 Å |
| c | 14.5662 ± 0.0009 Å |
| α | 87.532 ± 0.001° |
| β | 89.14 ± 0.001° |
| γ | 86.07 ± 0.001° |
| Cell volume | 1645.4 ± 0.18 Å3 |
| Cell temperature | 203 K |
| Ambient diffraction temperature | 203 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0945 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for significantly intense reflections | 0.1092 |
| Weighted residual factors for all reflections included in the refinement | 0.1214 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.13 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179137 (current) | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/99. |
4309980.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4309980.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4309980.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4309980.cif |
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Users of the data should acknowledge the original authors of the
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