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Information card for entry 2235076
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| Coordinates | 2235076.cif |
|---|---|
| Structure factors | 2235076.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(2,<i>S</i>-dimethyldithiocarbazate- κ^2^<i>N</i>^3^,<i>S</i>)(nitrato-κ<i>O</i>)copper(II) nitrate |
|---|---|
| Formula | C6 H16 Cu N6 O6 S4 |
| Calculated formula | C6 H16 Cu N6 O6 S4 |
| SMILES | [Cu]12([S]=C(SC)N([NH2]1)C)([S]=C(SC)N([NH2]2)C)ON(=O)=O.O=N(=O)[O-] |
| Title of publication | Bis(2,<i>S</i>-dimethyldithiocarbazate-κ^2^<i>N</i>^3^,<i>S</i>)(nitrato-κ<i>O</i>)copper(II) nitrate |
| Authors of publication | Hazari, Saroj K. S.; Dey, B. K.; Ganguly, B.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | m779 - m780 |
| a | 11.2716 ± 0.0004 Å |
| b | 12.1741 ± 0.0004 Å |
| c | 13.897 ± 0.0005 Å |
| α | 115.449 ± 0.003° |
| β | 100.734 ± 0.003° |
| γ | 97.258 ± 0.003° |
| Cell volume | 1645.39 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0803 |
| Residual factor for significantly intense reflections | 0.0587 |
| Weighted residual factors for significantly intense reflections | 0.1538 |
| Weighted residual factors for all reflections included in the refinement | 0.1647 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181272 (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 2/23/50. |
2235076.cif 2235076.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. |
2235076.cif 2235076.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235076.cif 2235076.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. | 2235076.cif 2235076.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235076.cif 2235076.hkl |
| 61724 | 2012-07-05 | cif/ Adding structures of 2235076 via cif-deposit CGI script. |
2235076.cif |
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Users of the data should acknowledge the original authors of the
structural data.