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Information card for entry 2104888
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| Coordinates | 2104888.cif |
|---|---|
| Structure factors | 2104888.hkl |
| Original IUCr paper | HTML |
| Formula | C6 H24 Cu N6 O4 S |
|---|---|
| Calculated formula | C6 H24 Cu N6 O3.99996 S |
| Title of publication | Temperature-dependent analysis of thermal motion, disorder and structures of tris(ethylenediamine)zinc(II) sulfate and tris(ethylenediamine)copper(II) sulfate |
| Authors of publication | Smeets, Stef; Parois, Pascal; Bürgi, Hans-Beat; Lutz, Martin |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | 53 - 62 |
| a | 8.9513 ± 0.0001 Å |
| b | 8.9513 ± 0.0001 Å |
| c | 9.5876 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 665.293 ± 0.013 Å3 |
| Cell temperature | 230 ± 2 K |
| Ambient diffraction temperature | 230 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 163 |
| Hermann-Mauguin space group symbol | P -3 1 c |
| Hall space group symbol | -P 3 2c |
| Residual factor for all reflections | 0.0255 |
| Residual factor for significantly intense reflections | 0.0233 |
| Weighted residual factors for significantly intense reflections | 0.0591 |
| Weighted residual factors for all reflections included in the refinement | 0.0603 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
Version history
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Users of the data should acknowledge the original authors of the
structural data.