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Information card for entry 2010998
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| Coordinates | 2010998.cif |
|---|---|
| Structure factors | 2010998.hkl |
| Original IUCr paper | HTML |
| Chemical name | aqua(1,7-dioxa-4-thia-10-azacyclododecane)nitratocopper(II) nitrate |
|---|---|
| Formula | C8 H21 Cu N5 O8 |
| Calculated formula | C8 H21 Cu N5 O8 |
| SMILES | [Cu]123([OH2])(ON(=O)(=O))[NH]4CC[O]3CC[NH]2CC[NH]1CC4.N(=O)(=O)[O-] |
| Title of publication | The Ni^II^, Hg^II^ and Cu^II^ complexes of 12-membered-ring mixed-donor macrocycles |
| Authors of publication | Marcus, Sebastian T.; Gahan, Lawrence R.; Bernhardt, Paul V. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2000 |
| Journal volume | 56 |
| Journal issue | 6 |
| Pages of publication | 655 - 658 |
| a | 8.6167 ± 0.0009 Å |
| b | 9.3975 ± 0.0008 Å |
| c | 10.118 ± 0.001 Å |
| α | 95.627 ± 0.008° |
| β | 112.107 ± 0.009° |
| γ | 99.509 ± 0.009° |
| Cell volume | 737.05 ± 0.14 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0275 |
| Residual factor for significantly intense reflections | 0.0243 |
| Weighted residual factors for all reflections included in the refinement | 0.0677 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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