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Information card for entry 2233790
Preview
| Coordinates | 2233790.cif |
|---|---|
| Structure factors | 2233790.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(μ~2~-4,7-dimethyl-4,7-diazadecane-1,10-dithiolato)trinickel(II) bis(perchlorate) |
|---|---|
| Formula | C20 H44 Cl2 N4 Ni3 O8 S4 |
| Calculated formula | C20 H44 Cl2 N4 Ni3 O8 S4 |
| SMILES | C[N]12CCC[S]3[Ni]42[S]([Ni]23[S]3CCC[N]5([Ni]63[S]2CCC[N]6(C)CC5)C)CCC[N]4(CC1)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O |
| Title of publication | Bis(μ~2~-4,7-dimethyl-4,7-diazadecane-1,10-dithiolato)trinickel(II) bis(perchlorate) |
| Authors of publication | Hirotsu, Masakazu; Kuwamura, Naoto; Kinoshita, Isamu; Kojima, Masaaki; Yoshikawa, Yuzo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | m307 |
| a | 8.0253 ± 0.0019 Å |
| b | 16.208 ± 0.004 Å |
| c | 12.807 ± 0.003 Å |
| α | 90° |
| β | 105.033 ± 0.006° |
| γ | 90° |
| Cell volume | 1608.8 ± 0.7 Å3 |
| Cell temperature | 123.1 K |
| Ambient diffraction temperature | 123.1 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.037 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for all reflections included in the refinement | 0.0819 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2233790.cif 2233790.hkl |
| 181259 | 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 2/23/37. |
2233790.cif 2233790.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. |
2233790.cif 2233790.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233790.cif 2233790.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. | 2233790.cif 2233790.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233790.cif 2233790.hkl |
| 51041 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233790 via cif-deposit CGI script. |
2233790.cif |
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Users of the data should acknowledge the original authors of the
structural data.