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Information card for entry 2104886
Preview
| Coordinates | 2104886.cif |
|---|---|
| Structure factors | 2104886.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 | 8.9387 ± 0.0001 Å |
| b | 8.9387 ± 0.0001 Å |
| c | 9.5766 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 662.66 ± 0.013 Å3 |
| Cell temperature | 190 ± 2 K |
| Ambient diffraction temperature | 190 ± 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 | 0.0241 |
| Residual factor for significantly intense reflections | 0.0221 |
| Weighted residual factors for significantly intense reflections | 0.0547 |
| Weighted residual factors for all reflections included in the refinement | 0.0557 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.108 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180907 (current) | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/48. |
2104886.cif 2104886.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2104886.cif 2104886.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2104886.cif 2104886.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. | 2104886.cif 2104886.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2104886.cif 2104886.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2104886.cif 2104886.hkl |
| 11964 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2104880, 2104881, 2104882, 2104883, 2104884, 2104885, 2104886, 2104887, 2104888, 2104889, 2104890 via cif-deposit CGI script. |
2104886.cif |
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Users of the data should acknowledge the original authors of the
structural data.