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Information card for entry 2105063
Preview
| Coordinates | 2105063.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C24 H48 B2 F8 Fe N24 |
|---|---|
| Calculated formula | C24 H48 B2 F8 Fe N24 |
| SMILES | [Fe]([n]1nnn(CCC)c1)([n]1cn(nn1)CCC)([n]1nnn(c1)CCC)([n]1cn(nn1)CCC)([n]1nnn(CCC)c1)[n]1cn(nn1)CCC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-] |
| Title of publication | Structural phase transition to disorder low-temperature phase in [Fe(ptz)~6~](BF~4~)~2~ spin-crossover compounds |
| Authors of publication | Kusz, Joachim; Zubko, Maciej; Neder, Reinhard B.; Gütlich, Phillipp |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | 40 - 56 |
| a | 16.3473 ± 0.0002 Å |
| b | 16.3475 ± 0.0002 Å |
| c | 16.3475 ± 0.0002 Å |
| α | 81.815 ± 0.001° |
| β | 98.175 ± 0.001° |
| γ | 98.18 ± 0.001° |
| Cell volume | 4246.89 ± 0.09 Å3 |
| Cell temperature | 84 ± 1 K |
| Ambient diffraction temperature | 84 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | C -1 |
| Hall space group symbol | -P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z) |
| Residual factor for all reflections | 0.0451 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.1064 |
| Weighted residual factors for all reflections included in the refinement | 0.1184 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.144 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2105063.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2105063.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2105063.cif |
| 38384 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2105061, 2105062, 2105063, 2105064 via cif-deposit CGI script. |
2105063.cif |
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