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Information card for entry 7031544
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| Coordinates | 7031544.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | MW trans-FeCl2(PN-Ph)2 |
|---|---|
| Chemical name | trans-Cl,P,N-[Fe(PN^Me^-Ph)~2~Cl~2~] (2b) |
| Formula | C36 H34 Cl2 Fe N4 P2 |
| Calculated formula | C36 H34 Cl2 Fe N4 P2 |
| SMILES | c12cccc[n]1[Fe]1([n]3c(cccc3)N([P]1(c1ccccc1)c1ccccc1)C)([P](N2C)(c1ccccc1)c1ccccc1)(Cl)Cl |
| 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 | 10.1491 ± 0.0003 Å |
| b | 12.8821 ± 0.0003 Å |
| c | 12.8714 ± 0.0003 Å |
| α | 90° |
| β | 103.291 ± 0.001° |
| γ | 90° |
| Cell volume | 1637.75 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0576 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.074 |
| Weighted residual factors for all reflections included in the refinement | 0.0806 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180021 (current) | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/15. |
7031544.cif |
| 118929 | 2014-07-03 | cif/ Adding structures of 7031544, 7031545, 7031546 via cif-deposit CGI script. |
7031544.cif |
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