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Information card for entry 2233507
Preview
| Coordinates | 2233507.cif |
|---|---|
| Structure factors | 2233507.hkl |
| Original IUCr paper | HTML |
| Chemical name | Aqua[1,8-bis(pyridin-2-yl)-3,6-dithiaoctane- κ^4^<i>N</i>,<i>S</i>,<i>S</i>',<i>N</i>']copper(II) dinitrate acetonitrile monosolvate |
|---|---|
| Formula | C18 H25 Cu N5 O7 S2 |
| Calculated formula | C18 H25 Cu N5 O7 S2 |
| SMILES | c1cccc2CC[S]3CC[S]4CCc5cccc[n]5[Cu]34([n]12)[OH2].CC#N.N(=O)(=O)[O-].N(=O)(=O)[O-] |
| Title of publication | Aqua[1,8-bis(pyridin-2-yl)-3,6-dithiaoctane-κ^4^<i>N</i>,<i>S</i>,<i>S</i>',<i>N</i>']copper(II) dinitrate acetonitrile monosolvate |
| Authors of publication | Manzanera-Estrada, Mayra; Flores-Alamo, Marcos; Grevy M., Jean-Michel; Ruiz-Azuara, Lena; Ortiz-Frade, Luis |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | m135 - m136 |
| a | 8.8409 ± 0.0005 Å |
| b | 10.814 ± 0.0005 Å |
| c | 13.5141 ± 0.0006 Å |
| α | 79.895 ± 0.004° |
| β | 71.5 ± 0.004° |
| γ | 69.817 ± 0.004° |
| Cell volume | 1146.86 ± 0.11 Å3 |
| Cell temperature | 138 ± 2 K |
| Ambient diffraction temperature | 138 ± 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 | 0.0377 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.0741 |
| Weighted residual factors for all reflections included in the refinement | 0.0757 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181257 (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 2/23/35. |
2233507.cif 2233507.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. |
2233507.cif 2233507.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233507.cif 2233507.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. | 2233507.cif 2233507.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233507.cif 2233507.hkl |
| 38303 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233507 via cif-deposit CGI script. |
2233507.cif |
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Users of the data should acknowledge the original authors of the
structural data.