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Information card for entry 2237247
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| Coordinates | 2237247.cif |
|---|---|
| Structure factors | 2237247.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(4,4'-sulfanediyldipyridinium) tetrachloridonickelate(II) dichloride |
|---|---|
| Formula | C20 H20 Cl6 N4 Ni S2 |
| Calculated formula | C20 H20 Cl6 N4 Ni S2 |
| SMILES | c1cc(cc[nH+]1)Sc1cc[nH+]cc1.Cl[Ni](Cl)([Cl-])[Cl-].[Cl-].c1cc(cc[nH+]1)Sc1cc[nH+]cc1.[Cl-] |
| Title of publication | Bis(4,4'-sulfanediyldipyridinium) tetrachloridonickelate(II) dichloride |
| Authors of publication | Werner, Julia; Jess, Inke; Näther, Christian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | m59 |
| a | 19.0497 ± 0.0009 Å |
| b | 8.0534 ± 0.0005 Å |
| c | 17.7883 ± 0.0011 Å |
| α | 90° |
| β | 92.368 ± 0.006° |
| γ | 90° |
| Cell volume | 2726.7 ± 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 | 0.0611 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.0754 |
| Weighted residual factors for all reflections included in the refinement | 0.0839 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.991 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181294 (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 2/23/72. |
2237247.cif 2237247.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. |
2237247.cif 2237247.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237247.cif 2237247.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. | 2237247.cif 2237247.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237247.cif 2237247.hkl |
| 73476 | 2013-02-20 | cif/ Adding structures of 2237247 via cif-deposit CGI script. |
2237247.cif |
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Users of the data should acknowledge the original authors of the
structural data.