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Information card for entry 2234558
Preview
| Coordinates | 2234558.cif |
|---|---|
| Structure factors | 2234558.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tetrakis(1-phenyl-1<i>H</i>-imidazole-κ<i>N</i>^3^)bis(thiocyanato- κ<i>N</i>)nickel(II) |
|---|---|
| Formula | C38 H32 N10 Ni S2 |
| Calculated formula | C38 H32 N10 Ni S2 |
| SMILES | c1n(c2ccccc2)cc[n]1[Ni]([n]1cn(cc1)c1ccccc1)([n]1cn(cc1)c1ccccc1)([n]1cn(cc1)c1ccccc1)(N=C=S)N=C=S |
| Title of publication | Tetrakis(1-phenyl-1<i>H</i>-imidazole-κ<i>N</i>^3^)bis(thiocyanato-κ<i>N</i>)nickel(II) |
| Authors of publication | Zheng, Shao-Mei; Liu, Bao-Cheng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | m623 |
| a | 9.9418 ± 0.0005 Å |
| b | 12.8955 ± 0.0006 Å |
| c | 16.7076 ± 0.0008 Å |
| α | 68.239 ± 0.001° |
| β | 77.563 ± 0.001° |
| γ | 67.561 ± 0.001° |
| Cell volume | 1831.91 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.095 |
| Residual factor for significantly intense reflections | 0.0622 |
| Weighted residual factors for significantly intense reflections | 0.1739 |
| Weighted residual factors for all reflections included in the refinement | 0.2357 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181267 (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 2/23/45. |
2234558.cif 2234558.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. |
2234558.cif 2234558.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234558.cif 2234558.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. | 2234558.cif 2234558.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234558.cif 2234558.hkl |
| 60029 | 2012-06-14 | cif/ Adding structures of 2234558 via cif-deposit CGI script. |
2234558.cif |
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Users of the data should acknowledge the original authors of the
structural data.