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Information card for entry 7209127
Preview
| Coordinates | 7209127.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H16 N6 Ni O2 S2 |
|---|---|
| Calculated formula | C12 H16 N6 Ni O2 S2 |
| SMILES | c1c(C)ncc[n]1[Ni](N=C=S)(N=C=S)([OH2])([OH2])[n]1cc(C)ncc1 |
| Title of publication | Exploration and synthesis of condensed coordination networks with modified magnetic properties |
| Authors of publication | Wöhlert, Susanne; Fink, Lothar; Schmidt, Martin; Näther, Christian |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 5 |
| Pages of publication | 945 |
| a | 6.9271 ± 0.0007 Å |
| b | 8.0392 ± 0.001 Å |
| c | 9.2125 ± 0.001 Å |
| α | 107.194 ± 0.013° |
| β | 112.256 ± 0.012° |
| γ | 99.445 ± 0.013° |
| Cell volume | 430.91 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0604 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.1085 |
| Weighted residual factors for all reflections included in the refinement | 0.1165 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7209127.cif |
| 180422 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/91. |
7209127.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7209127.cif |
| 73592 | 2013-02-20 | cif/ Adding structures of 7209124, 7209125, 7209126, 7209127, 7209128, 7209129, 7209130, 7209131 via cif-deposit CGI script. |
7209127.cif |
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Users of the data should acknowledge the original authors of the
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