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Information card for entry 2233153
Preview
| Coordinates | 2233153.cif |
|---|---|
| Structure factors | 2233153.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(<i>O</i>-ethyl dithiocarbonato-κ^2^<i>S</i>,<i>S</i>')bis(pyridine-3-carbonitrile- κ<i>N</i>^1^)nickel(II) |
|---|---|
| Formula | C18 H18 N4 Ni O2 S4 |
| Calculated formula | C18 H18 N4 Ni O2 S4 |
| SMILES | c1cc[n]([Ni]23([S]=C(OCC)S3)([S]=C(OCC)S2)[n]2cc(ccc2)C#N)cc1C#N |
| Title of publication | Bis(<i>O</i>-ethyl dithiocarbonato-κ^2^<i>S</i>,<i>S</i>')bis(pyridine-3-carbonitrile-κ<i>N</i>^1^)nickel(II) |
| Authors of publication | Kapoor, Sanjay; Kour, Ramandeep; Sachar, Renu; Kant, Rajni; Gupta, Vivek K.; Kapoor, Kamini |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | m58 |
| a | 6.7302 ± 0.0002 Å |
| b | 18.8959 ± 0.0005 Å |
| c | 8.7242 ± 0.0002 Å |
| α | 90° |
| β | 95.916 ± 0.002° |
| γ | 90° |
| Cell volume | 1103.58 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0305 |
| Residual factor for significantly intense reflections | 0.0253 |
| Weighted residual factors for significantly intense reflections | 0.0569 |
| Weighted residual factors for all reflections included in the refinement | 0.0604 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181253 (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 2/23/31. |
2233153.cif 2233153.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. |
2233153.cif 2233153.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233153.cif 2233153.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. | 2233153.cif 2233153.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233153.cif 2233153.hkl |
| 32212 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233153 via cif-deposit CGI script. |
2233153.cif |
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Users of the data should acknowledge the original authors of the
structural data.