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Information card for entry 2236811
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| Coordinates | 2236811.cif |
|---|---|
| Structure factors | 2236811.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[<i>O</i>-propan-2-yl (4-ethoxyphenyl)dithiophosphonato-κ^2^<i>S</i>,<i>S</i>']nickel(II) |
|---|---|
| Formula | C22 H32 Ni O4 P2 S4 |
| Calculated formula | C22 H32 Ni O4 P2 S4 |
| SMILES | [Ni]12([S]=P(c3ccc(cc3)OCC)(OC(C)C)S1)[S]=P(c1ccc(cc1)OCC)(OC(C)C)S2 |
| Title of publication | Bis[<i>O</i>-propan-2-yl (4-ethoxyphenyl)dithiophosphonato-κ^2^<i>S</i>,<i>S</i>']nickel(II) |
| Authors of publication | Sewpersad, Shirveen; Van Zyl, Werner E. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | m1457 |
| a | 7.8893 ± 0.0006 Å |
| b | 8.4178 ± 0.0007 Å |
| c | 11.4825 ± 0.001 Å |
| α | 109.53 ± 0.004° |
| β | 101.959 ± 0.004° |
| γ | 93.913 ± 0.005° |
| Cell volume | 695.22 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0534 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for significantly intense reflections | 0.0593 |
| Weighted residual factors for all reflections included in the refinement | 0.0654 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181290 (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 2/23/68. |
2236811.cif 2236811.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. |
2236811.cif 2236811.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236811.cif 2236811.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. | 2236811.cif 2236811.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. |
2236811.cif 2236811.hkl |
| 71058 | 2013-01-18 | cif/ Adding structures of 2236811 via cif-deposit CGI script. |
2236811.cif |
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Users of the data should acknowledge the original authors of the
structural data.