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Information card for entry 2019469
Preview
| Coordinates | 2019469.cif |
|---|---|
| Structure factors | 2019469.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(1<i>H</i>-pyrazol-2-ium) pentacyanido(1<i>H</i>-pyrazole-κ<i>N</i>^2^)ferrate(III) |
|---|---|
| Formula | C14 H14 Fe N11 |
| Calculated formula | C14 H14 Fe N11 |
| SMILES | C(#N)[Fe](C#N)(C#N)(C#N)(C#N)[n]1ccc[nH]1.c1cc[nH][nH+]1.c1cc[nH][nH+]1 |
| Title of publication | An iron(III) complex salt containing pyrazole as both ligand and counter-ion: bis(1<i>H</i>-pyrazol-2-ium) pentacyanido(1<i>H</i>-pyrazole-κ<i>N</i>^2^)ferrate(III) |
| Authors of publication | Wang, Yu-Feng; Yu, Chun-Hua; Zhu, Run-Qiang |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | 437 - 439 |
| a | 7.0219 ± 0.0014 Å |
| b | 14.955 ± 0.003 Å |
| c | 8.9722 ± 0.0018 Å |
| α | 90° |
| β | 91.19 ± 0.03° |
| γ | 90° |
| Cell volume | 942 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0359 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.0696 |
| Weighted residual factors for all reflections included in the refinement | 0.071 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181864 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/94. |
2019469.cif 2019469.hkl |
| 180862 | 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 2/01/94. |
2019469.cif 2019469.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. |
2019469.cif 2019469.hkl |
| 115941 | 2014-06-06 | cif/ Updating files of 2019469 Original log message: Adding full bibliography for 2019469.cif. |
2019469.cif 2019469.hkl |
| 109376 | 2014-04-11 | cif/ hkl/ Adding structures of 2019469 via cif-deposit CGI script. |
2019469.cif 2019469.hkl |
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