Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2236844
Preview
| Coordinates | 2236844.cif |
|---|---|
| Structure factors | 2236844.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[<i>O</i>-methyl (4-ethoxyphenyl)dithiophosphonato- κ^2^<i>S</i>,<i>S</i>']nickel(II) |
|---|---|
| Formula | C18 H24 Ni O4 P2 S4 |
| Calculated formula | C18 H24 Ni O4 P2 S4 |
| SMILES | c1(ccc(cc1)OCC)P1(OC)=[S][Ni]2([S]=P(c3ccc(cc3)OCC)(OC)S2)S1 |
| Title of publication | Bis[<i>O</i>-methyl (4-ethoxyphenyl)dithiophosphonato-κ^2^<i>S</i>,<i>S</i>']nickel(II) |
| Authors of publication | Sewpersad, Shirveen; Omondi, Bernard; Van Zyl, Werner E. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | m1483 |
| a | 13.5866 ± 0.0005 Å |
| b | 6.4212 ± 0.0002 Å |
| c | 14.1047 ± 0.0005 Å |
| α | 90° |
| β | 109.389 ± 0.002° |
| γ | 90° |
| Cell volume | 1160.74 ± 0.07 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0263 |
| Residual factor for significantly intense reflections | 0.0232 |
| Weighted residual factors for significantly intense reflections | 0.0598 |
| Weighted residual factors for all reflections included in the refinement | 0.0623 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| 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. |
2236844.cif 2236844.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. |
2236844.cif 2236844.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236844.cif 2236844.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. | 2236844.cif 2236844.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. |
2236844.cif 2236844.hkl |
| 71095 | 2013-01-18 | cif/ Adding structures of 2236844 via cif-deposit CGI script. |
2236844.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.