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Information card for entry 2232606
Preview
| Coordinates | 2232606.cif |
|---|---|
| Structure factors | 2232606.hkl |
| Original IUCr paper | HTML |
| Chemical name | (1,2,3,4-Tetrahydroisoquinoline-2-carbodithioato- κ^2^<i>S</i>,<i>S</i>')(thiocyanato-κ<i>N</i>)(triphenylphosphane)nickel(II) |
|---|---|
| Formula | C29 H25 N2 Ni P S3 |
| Calculated formula | C29 H25 N2 Ni P S3 |
| SMILES | C(=N[Ni]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)[S]=C(N2CCc3ccccc3C2)S1)=S |
| Title of publication | (1,2,3,4-Tetrahydroisoquinoline-2-carbodithioato-κ^2^<i>S</i>,<i>S</i>')(thiocyanato-κ<i>N</i>)(triphenylphosphane)nickel(II) |
| Authors of publication | Valarmathi, P.; Thirumaran, S.; Selvanayagam, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | m1882 |
| a | 13.7981 ± 0.0004 Å |
| b | 13.1429 ± 0.0004 Å |
| c | 14.9447 ± 0.0004 Å |
| α | 90° |
| β | 91.693 ± 0.002° |
| γ | 90° |
| Cell volume | 2708.99 ± 0.14 Å3 |
| Cell temperature | 292 ± 2 K |
| Ambient diffraction temperature | 292 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0683 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.1093 |
| Weighted residual factors for all reflections included in the refinement | 0.1233 |
| 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 |
|---|---|---|---|
| 181248 (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 2/23/26. |
2232606.cif 2232606.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. |
2232606.cif 2232606.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232606.cif 2232606.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. | 2232606.cif 2232606.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232606.cif 2232606.hkl |
| 31479 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232606 via cif-deposit CGI script. |
2232606.cif |
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Users of the data should acknowledge the original authors of the
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