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Information card for entry 2020104
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| Coordinates | 2020104.cif |
|---|---|
| Structure factors | 2020104.hkl |
| Original IUCr paper | HTML |
| Common name | [K(222)][Fe(TpivPP)Cl](C6H14) |
|---|---|
| Chemical name | (4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane)potassium(I) [5,10,15,20-tetrakis(2-<i>tert</i>-butanamidophenyl)porphyrinato]iron(II) n-hexane monosolvate |
| Formula | C88 H114 Cl Fe K N10 O10 |
| Calculated formula | C88 H114 Cl Fe K N10 O10 |
| Title of publication | A moderate distortion of the `picket-fence' porphyrin (cryptand-222)potassium chlorido[<i>meso</i>-α,α,α,α-tetrakis(<i>o</i>-pivalamidophenyl)porphyrinato]ferrate(II) <i>n</i>-hexane monosolvate |
| Authors of publication | Yu, Qiang; Liu, Diansheng; Li, Xiangjun; Li, Jianfeng |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| a | 13.0174 ± 0.0004 Å |
| b | 14.3273 ± 0.0008 Å |
| c | 24.1557 ± 0.0013 Å |
| α | 80.946 ± 0.004° |
| β | 79.029 ± 0.004° |
| γ | 87.039 ± 0.003° |
| Cell volume | 4366.6 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.1262 |
| Residual factor for significantly intense reflections | 0.0685 |
| Weighted residual factors for significantly intense reflections | 0.1411 |
| Weighted residual factors for all reflections included in the refinement | 0.1681 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 208159 (current) | 2018-06-07 | cif/2/ (antanas@echidna) Updating space group information in entries 2015444, 2015673, 2020104, 2205821, 2209371, 2209430, 2209918. |
2020104.cif 2020104.hkl |
| 181871 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/01 |
2020104.cif 2020104.hkl |
| 158190 | 2015-09-21 | cif/ hkl/ Adding structures of 2020104 via cif-deposit CGI script. |
2020104.cif 2020104.hkl |
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