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Information card for entry 2228515
Preview
| Coordinates | 2228515.cif |
|---|---|
| Structure factors | 2228515.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tetrakis[1-phenyl-3-(1<i>H</i>-1,2,4-triazol-1-yl)propan-1-one- κ<i>N</i>^4^]bis(thiocyanato-κ<i>N</i>)nickel(II) |
|---|---|
| Formula | C46 H44 N14 Ni O4 S2 |
| Calculated formula | C46 H44 N14 Ni O4 S2 |
| SMILES | N(=C=S)[Ni]([n]1cnn(c1)CCC(=O)c1ccccc1)([n]1cnn(c1)CCC(=O)c1ccccc1)([n]1cnn(c1)CCC(=O)c1ccccc1)([n]1cnn(c1)CCC(=O)c1ccccc1)N=C=S |
| Title of publication | Tetrakis[1-phenyl-3-(1<i>H</i>-1,2,4-triazol-1-yl)propan-1-one-κ<i>N</i>^4^]bis(thiocyanato-κ<i>N</i>)nickel(II) |
| Authors of publication | Guo, Jian-Hua |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | m1687 |
| a | 7.8067 ± 0.001 Å |
| b | 11.8539 ± 0.0015 Å |
| c | 13.8179 ± 0.0017 Å |
| α | 68.907 ± 0.002° |
| β | 74.765 ± 0.002° |
| γ | 81.687 ± 0.002° |
| Cell volume | 1149.3 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0341 |
| Residual factor for significantly intense reflections | 0.0293 |
| Weighted residual factors for significantly intense reflections | 0.0773 |
| Weighted residual factors for all reflections included in the refinement | 0.0796 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181206 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/85. |
2228515.cif 2228515.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228515.cif 2228515.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228515.cif 2228515.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. | 2228515.cif 2228515.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228515.cif 2228515.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228515.cif 2228515.hkl |
| 5795 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228512, 2228513, 2228514, 2228515, 2228516, 2228517, 2228518, 2228519, 2228520, 2228521 via cif-deposit CGI script. |
2228515.cif |
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