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Information card for entry 2228079
Preview
| Coordinates | 2228079.cif |
|---|---|
| Structure factors | 2228079.hkl |
| Original IUCr paper | HTML |
| Chemical name | Hexakis(<i>N</i>,<i>N</i>'-dimethylthiourea-κ<i>S</i>)nickel(II) dinitrate |
|---|---|
| Formula | C18 H48 N14 Ni O6 S6 |
| Calculated formula | C18 H48 N14 Ni O6 S6 |
| SMILES | C(NC)(NC)=[S][Ni]([S]=C(NC)NC)([S]=C(NC)NC)([S]=C(NC)NC)([S]=C(NC)NC)[S]=C(NC)NC.N(=O)(=O)[O-].N(=O)(=O)[O-] |
| Title of publication | Hexakis(<i>N</i>,<i>N</i>'-dimethylthiourea-κ<i>S</i>)nickel(II) nitrate |
| Authors of publication | Asif, Iram; Mahmood, Rashid; Stoeckli-Evans, Helen; Mateen, Muhammad; Ahmad, Saeed |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | m1393 - m1394 |
| a | 13.7166 ± 0.001 Å |
| b | 13.7166 ± 0.001 Å |
| c | 35.332 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 5756.9 ± 0.8 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 167 |
| Hermann-Mauguin space group symbol | R -3 c :H |
| Hall space group symbol | -R 3 2"c |
| Residual factor for all reflections | 0.0517 |
| Residual factor for significantly intense reflections | 0.029 |
| Weighted residual factors for significantly intense reflections | 0.0521 |
| Weighted residual factors for all reflections included in the refinement | 0.0564 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181201 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/80. |
2228079.cif 2228079.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228079.cif 2228079.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228079.cif 2228079.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. | 2228079.cif 2228079.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228079.cif 2228079.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2228079.cif 2228079.hkl |
| 5116 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2228079 via cif-deposit CGI script. |
2228079.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.