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Information card for entry 7031546
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| Coordinates | 7031546.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1466 xx4 [Fe(PN-Ph)2(AN)2](BF4)2.solv |
|---|---|
| Chemical name | [Fe(PN-Ph)2(CH3CN)2](BF4)2.solv |
| Formula | C38 H36 B2 F8 Fe N6 P2 |
| Calculated formula | C38 H36 B2 F8 Fe N6 P2 |
| SMILES | [Fe]12([P](Nc3[n]1cccc3)(c1ccccc1)c1ccccc1)([P](Nc1[n]2cccc1)(c1ccccc1)c1ccccc1)([N]#CC)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-] |
| Title of publication | Six-coordinate high-spin iron(ii) complexes with bidentate PN ligands based on 2-aminopyridine - new Fe(ii) spin crossover systems. |
| Authors of publication | Holzhacker, Christian; Calhorda, Maria José; Gil, Adrià; Carvalho, Maria Deus; Ferreira, Liliana P.; Stöger, Berthold; Mereiter, Kurt; Weil, Matthias; Müller, Danny; Weinberger, Peter; Pittenauer, Ernst; Allmaier, Günter; Kirchner, Karl |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 29 |
| Pages of publication | 11152 - 11164 |
| a | 10.7266 ± 0.0013 Å |
| b | 20.317 ± 0.003 Å |
| c | 21.13 ± 0.003 Å |
| α | 64.129 ± 0.002° |
| β | 83.943 ± 0.002° |
| γ | 89.942 ± 0.002° |
| Cell volume | 4115 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0762 |
| Residual factor for significantly intense reflections | 0.0606 |
| Weighted residual factors for significantly intense reflections | 0.1574 |
| Weighted residual factors for all reflections included in the refinement | 0.1649 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7031546.cif |
| 118929 | 2014-07-03 | cif/ Adding structures of 7031544, 7031545, 7031546 via cif-deposit CGI script. |
7031546.cif |
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