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Information card for entry 2019574
Preview
| Coordinates | 2019574.cif |
|---|---|
| Structure factors | 2019574.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tris(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')iron(II) bis(tricyanomethanide) sesquihydrate |
|---|---|
| Formula | C38 H27 Fe N12 O1.5 |
| Calculated formula | C38 H27 Fe N12 O1.5 |
| SMILES | [C-](C#N)(C#N)C#N.[C-](C#N)(C#N)C#N.O.O.c12cccc[n]2[Fe]23([n]4c(cccc4)c4cccc[n]24)([n]2c(cccc2)c2cccc[n]32)[n]2c1cccc2 |
| Title of publication | Low-dimensional compounds containing cyanide groups. XXV. Synthesis, spectroscopic properties and crystal structures of two ionic iron(II) complexes with tricyanomethanide: tris(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')iron(II) bis(tricyanomethanide) and tris(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')iron(II) bis(tricyanomethanide) sesquihydrate |
| Authors of publication | Potočňák, Ivan; Váhovská, Lucia; Herich, Peter |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | 432 - 436 |
| a | 15.4137 ± 0.0006 Å |
| b | 15.4137 ± 0.0006 Å |
| c | 27.2718 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 5611.2 ± 0.4 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 155 |
| Hermann-Mauguin space group symbol | R 3 2 :H |
| Hall space group symbol | R 3 2" |
| Residual factor for all reflections | 0.0293 |
| Residual factor for significantly intense reflections | 0.0266 |
| Weighted residual factors for significantly intense reflections | 0.0606 |
| Weighted residual factors for all reflections included in the refinement | 0.0613 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71069 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. |
2019574.cif 2019574.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. |
2019574.cif 2019574.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2019574.cif 2019574.hkl |
| 115927 | 2014-06-05 | cif/ hkl/ Adding structures of 2019573, 2019574 via cif-deposit CGI script. |
2019574.cif 2019574.hkl |
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Users of the data should acknowledge the original authors of the
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