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Information card for entry 2017836
Preview
| Coordinates | 2017836.cif |
|---|---|
| Structure factors | 2017836.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C6 H24 Cu N6 O4 S |
|---|---|
| Calculated formula | C6 H24 Cu N6 O4 S |
| SMILES | [Cu]123([NH2]CC[NH2]1)([NH2]CC[NH2]2)[NH2]CC[NH2]3.S(=O)(=O)([O-])[O-] |
| Title of publication | Twinned low-temperature structures of tris(ethylenediamine)zinc(II) sulfate and tris(ethylenediamine)copper(II) sulfate |
| Authors of publication | Lutz, Martin |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | m330 - m335 |
| a | 8.8749 ± 0.0007 Å |
| b | 17.6358 ± 0.0011 Å |
| c | 19.1559 ± 0.0011 Å |
| α | 89.582 ± 0.003° |
| β | 90.296 ± 0.005° |
| γ | 119.845 ± 0.004° |
| Cell volume | 2600.5 ± 0.3 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | A -1 |
| Hall space group symbol | -P 1 (-x,-1/2*y+1/2*z,1/2*y+1/2*z) |
| Residual factor for all reflections | 0.0548 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.0669 |
| Weighted residual factors for all reflections included in the refinement | 0.0757 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2017836.cif 2017836.hkl |
| 180847 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/78. |
2017836.cif 2017836.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2017836.cif 2017836.hkl |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
2017836.cif 2017836.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017836.cif 2017836.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. | 2017836.cif 2017836.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017836.cif 2017836.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2017836.cif 2017836.hkl |
| 4144 | 2010-12-16 | ../uploads/cif-deposit/cod/cif Adding structures of 2017836 via cif-deposit CGI script. |
2017836.cif |
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Users of the data should acknowledge the original authors of the
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