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Information card for entry 2236502
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| Coordinates | 2236502.cif |
|---|---|
| Structure factors | 2236502.hkl |
| Original IUCr paper | HTML |
| Chemical name | (Acetato-κ<i>O</i>)(acetato-κ<i>O</i>,<i>O</i>')bis(1,3-diazinane-2-thione- κ<i>S</i>)cadmium(II) |
|---|---|
| Formula | C12 H22 Cd N4 O4 S2 |
| Calculated formula | C12 H22 Cd N4 O4 S2 |
| SMILES | [Cd]12([S]=C3NCCCN3)([S]=C3NCCCN3)([O]=C(O1)C)OC(=[O]2)C |
| Title of publication | (Acetato-κ<i>O</i>)(acetato-κ<i>O</i>,<i>O</i>')bis(1,3-diazinane-2-thione-κ<i>S</i>)cadmium(II) |
| Authors of publication | Mahmood, Rashid; Ghulam Hussain, Saima; Fettouhi, Mohammed; Isab, Anvarhusein A.; Ahmad, Saeed |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | m1352 - m1353 |
| a | 8.693 ± 0.0017 Å |
| b | 10.175 ± 0.002 Å |
| c | 12.203 ± 0.002 Å |
| α | 97.452 ± 0.004° |
| β | 100.683 ± 0.004° |
| γ | 111.61 ± 0.003° |
| Cell volume | 962.7 ± 0.3 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 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 | 0.0473 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.076 |
| Weighted residual factors for all reflections included in the refinement | 0.0817 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181287 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/65. |
2236502.cif 2236502.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236502.cif 2236502.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236502.cif 2236502.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. | 2236502.cif 2236502.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236502.cif 2236502.hkl |
| 70078 | 2012-12-21 | cif/ Adding structures of 2236502 via cif-deposit CGI script. |
2236502.cif |
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Users of the data should acknowledge the original authors of the
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