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Information card for entry 4327582
Preview
| Coordinates | 4327582.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | d220ka |
|---|---|
| Formula | C32 H44 B2 F8 Fe N12 |
| Calculated formula | C32 H44 B2 F8 Fe N12 |
| SMILES | [B](F)(F)(F)[F-].c1c(C)[n]2[Fe]345([n]6c(cc(C)n6C(n2c1C)n1c(cc(C)[n]41)C)C)[n]1c(cc(C)n1C(n1c(cc(C)[n]31)C)n1c(cc(C)[n]51)C)C.[B](F)(F)(F)[F-] |
| Title of publication | Variable-Temperature X-ray Structural Investigation of {Fe[HC(3,5-Me2pz)3]2}(BF4)2 (pz = Pyrazolyl Ring): Observation of a Thermally Induced Spin State Change from All High Spin to an Equal High Spin-Low Spin Mixture, Concomitant with the Onset of Nonmerohedral Twinning |
| Authors of publication | Daniel L. Reger; Christine A. Little; Victor G. Young; Maren Pink |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2001 |
| Journal volume | 40 |
| Pages of publication | 2870 - 2874 |
| a | 20.338 ± 0.002 Å |
| b | 10.3318 ± 0.001 Å |
| c | 19.6442 ± 0.0018 Å |
| α | 90° |
| β | 111.079 ± 0.002° |
| γ | 90° |
| Cell volume | 3851.6 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0789 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.0994 |
| Weighted residual factors for all reflections included in the refinement | 0.1182 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179378 (current) | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/75. |
4327582.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4327582.cif |
| 61404 | 2012-07-04 | cif/ Adding structures of 4327582 via cif-deposit CGI script. |
4327582.cif |
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Users of the data should acknowledge the original authors of the
structural data.