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Information card for entry 2234756
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| Coordinates | 2234756.cif |
|---|---|
| Structure factors | 2234756.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tris(1,10-phenanthrolin-1-ium) hexacyanidoferrate(III) ethanol monosolvate trihydrate |
|---|---|
| Formula | C44 H39 Fe N12 O4 |
| Calculated formula | C44 H39 Fe N12 O4 |
| SMILES | C(#N)[Fe](C#N)(C#N)(C#N)(C#N)C#N.[nH+]1cccc2ccc3c(c12)nccc3.[nH+]1c2c3ncccc3ccc2ccc1.O.O.O.OCC.c1ccc2ccc3ccc[nH+]c3c2n1 |
| Title of publication | Tris(1,10-phenanthrolin-1-ium) hexacyanidoferrate(III) ethanol monosolvate trihydrate |
| Authors of publication | Liu, Xiao-Qing; Yu, Deng-Yong; Yuan, Ai-Hua |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | m701 |
| a | 20.5744 ± 0.0018 Å |
| b | 14.8742 ± 0.0013 Å |
| c | 14.1594 ± 0.0012 Å |
| α | 90° |
| β | 109.123 ± 0.001° |
| γ | 90° |
| Cell volume | 4094.1 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0799 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.0965 |
| Weighted residual factors for all reflections included in the refinement | 0.1151 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181269 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/47. |
2234756.cif 2234756.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2234756.cif 2234756.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234756.cif 2234756.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2234756.cif 2234756.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234756.cif 2234756.hkl |
| 60255 | 2012-06-14 | cif/ Adding structures of 2234756 via cif-deposit CGI script. |
2234756.cif |
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Users of the data should acknowledge the original authors of the
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