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Information card for entry 2238537
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| Coordinates | 2238537.cif |
|---|---|
| Structure factors | 2238537.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[bis(thiocyanato-κ<i>N</i>)iron(II)]-bis(μ-dipyrazin-2-yl disulfide-κ^2^<i>N</i>^4^:<i>N</i>^4'^)] |
|---|---|
| Formula | C18 H12 Fe N10 S6 |
| Calculated formula | C18 H12 Fe N10 S6 |
| SMILES | [Fe]1(N=C=S)(N=C=S)[n]2cc(ncc2)SSc2ncc[n](c2)[Fe](N=C=S)(N=C=S)([n]2cc(SSc3ncc[n]1c3)ncc2)([n]1cc(SSc2nccnc2)ncc1)[n]1cc(SSc2nccnc2)ncc1 |
| Title of publication | <i>catena</i>-Poly[[bis(thiocyanato-κ<i>N</i>)iron(II)]-bis(μ-dipyrazin-2-yl disulfide-κ^2^<i>N</i>^4^:<i>N</i>^4'^)] |
| 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 | 9 |
| Pages of publication | m487 |
| a | 19.053 ± 0.001 Å |
| b | 8.0559 ± 0.0005 Å |
| c | 16.1952 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2485.8 ± 0.2 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 64 |
| Hermann-Mauguin space group symbol | C m c a |
| Hall space group symbol | -C 2ac 2 |
| Residual factor for all reflections | 0.0607 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.1079 |
| Weighted residual factors for all reflections included in the refinement | 0.1127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.152 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181307 (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 2/23/85. |
2238537.cif 2238537.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2238537.cif 2238537.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238537.cif 2238537.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238537.cif 2238537.hkl |
| 88677 | 2013-10-02 | cif/ Adding structures of 2238537 via cif-deposit CGI script. |
2238537.cif |
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Users of the data should acknowledge the original authors of the
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