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Information card for entry 2017819
Preview
| Coordinates | 2017819.cif |
|---|---|
| Structure factors | 2017819.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>trans</i>-diaquabis(cyclohexane-1,2-diamine)zinc(II) 6-methyl-2,2,4- trioxo-3,4-dihydro-1,2,3-oxathiazin-3-ide dihydrate |
|---|---|
| Formula | C20 H44 N6 O12 S2 Zn |
| Calculated formula | C20 H44 N6 O12 S2 Zn |
| SMILES | [C@@H]12CCCC[C@H]1[NH2][Zn]1([OH2])([NH2]2)([NH2][C@H]2CCCC[C@@H]2[NH2]1)[OH2].C1(=O)N=S([O-])(=O)OC(=C1)C.O.C1(=O)C=C(OS(=O)([O-])=N1)C.O |
| Title of publication | Structural properties of <i>trans</i>-cyclohexane-1,2-diamine complexes of copper(II) and zinc(II) acesulfamates |
| Authors of publication | Şahin, Zarife Sibel; Sevindi, Fatma; İçbudak, Hasan; Işık, Şamil |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | m314 - m318 |
| a | 6.7489 ± 0.0008 Å |
| b | 8.8871 ± 0.0011 Å |
| c | 13.5562 ± 0.0015 Å |
| α | 73.476 ± 0.009° |
| β | 80.522 ± 0.009° |
| γ | 77.176 ± 0.009° |
| Cell volume | 755.56 ± 0.16 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 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 | 0.0386 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for significantly intense reflections | 0.0862 |
| Weighted residual factors for all reflections included in the refinement | 0.089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180847 (current) | 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. |
2017819.cif 2017819.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2017819.cif 2017819.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017819.cif 2017819.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. | 2017819.cif 2017819.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017819.cif 2017819.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2017819.cif 2017819.hkl |
| 4127 | 2010-12-16 | ../uploads/cif-deposit/cod/cif Adding structures of 2017819 via cif-deposit CGI script. |
2017819.cif |
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Users of the data should acknowledge the original authors of the
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