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Information card for entry 2237599
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| Coordinates | 2237599.cif |
|---|---|
| Structure factors | 2237599.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaquabis[bis(pyrazin-2-yl) sulfide-κ<i>N</i>^4^]bis(thiocyanato-κ<i>N</i>)iron(II) monohydrate |
|---|---|
| Formula | C18 H18 Fe N10 O3 S4 |
| Calculated formula | C18 H18 Fe N10 O3 S4 |
| SMILES | C(=N[Fe]([OH2])([n]1cc(Sc2cnccn2)ncc1)(N=C=S)([OH2])[n]1cc(Sc2cnccn2)ncc1)=S.O |
| Title of publication | Diaquabis[bis(pyrazin-2-yl) sulfide-κ<i>N</i>^4^]bis(thiocyanato-κ<i>N</i>)iron(II) monohydrate |
| Authors of publication | Wöhlert, Susanne; Jess, Inke; Näther, Christian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | m196 |
| a | 11.511 ± 0.0008 Å |
| b | 15.8583 ± 0.0009 Å |
| c | 14.8025 ± 0.0012 Å |
| α | 90° |
| β | 109.77 ± 0.008° |
| γ | 90° |
| Cell volume | 2542.9 ± 0.3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0529 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0839 |
| Weighted residual factors for all reflections included in the refinement | 0.0901 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181297 (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 2/23/75. |
2237599.cif 2237599.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. |
2237599.cif 2237599.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237599.cif 2237599.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237599.cif 2237599.hkl |
| 85330 | 2013-05-07 | cif/ Adding structures of 2237599 via cif-deposit CGI script. |
2237599.cif |
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Users of the data should acknowledge the original authors of the
structural data.