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Information card for entry 2019583
Preview
| Coordinates | 2019583.cif |
|---|---|
| Structure factors | 2019583.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tetrachlorido-1κ<i>Cl</i>;2κ^3^<i>Cl</i>-(2,2,7,7,12,12,17,17-octamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,6^.1^8,11^.1^13,16^]tetracosane-1κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')-μ~2~-oxido-diiron(III) |
|---|---|
| Formula | C28 H52 Cl4 Fe2 N4 O |
| Calculated formula | C28 H52 Cl4 Fe2 N4 O |
| SMILES | [Fe](Cl)(Cl)(Cl)O[Fe]123(Cl)[NH]4C5C(C6[NH]1C(C(C1CCC([NH]21)C(C1[NH]3C(C(C4CC5)(C)C)CC1)(C)C)(C)C)CC6)(C)C |
| Title of publication | Phase-transformation-induced twinning of an iron(III) calix[4]pyrrolidine complex |
| Authors of publication | Journot, Guillaume; Neier, Reinhard; Stoeckli-Evans, Helen |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 7 |
| Pages of publication | 644 - 649 |
| a | 10.1176 ± 0.0006 Å |
| b | 20.6058 ± 0.001 Å |
| c | 16.058 ± 0.0009 Å |
| α | 90° |
| β | 95.234 ± 0.005° |
| γ | 90° |
| Cell volume | 3333.8 ± 0.3 Å3 |
| Cell temperature | 233 ± 2 K |
| Ambient diffraction temperature | 233 ± 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 | 0.0912 |
| Residual factor for significantly intense reflections | 0.0523 |
| Weighted residual factors for significantly intense reflections | 0.0861 |
| Weighted residual factors for all reflections included in the refinement | 0.0951 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181865 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/95. |
2019583.cif 2019583.hkl |
| 180863 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/95. |
2019583.cif 2019583.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019583.cif 2019583.hkl |
| 121395 | 2014-08-06 | cif/ Updating files of 2019583, 2019584 Original log message: Adding full bibliography for 2019583--2019584.cif. |
2019583.cif 2019583.hkl |
| 116123 | 2014-06-07 | cif/ hkl/ Adding structures of 2019583, 2019584 via cif-deposit CGI script. |
2019583.cif 2019583.hkl |
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