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Information card for entry 2234030
Preview
| Coordinates | 2234030.cif |
|---|---|
| Structure factors | 2234030.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[(2-chloro-4-fluorobenzyl)triphenylphosphonium] bis(1,2,5-thiadiazole-3,4-dithiolato)nickelate(II) |
|---|---|
| Formula | C54 H40 Cl2 F2 N4 Ni P2 S6 |
| Calculated formula | C54 H40 Cl2 F2 N4 Ni P2 S6 |
| SMILES | c12c(nsn1)S[Ni]1(S2)Sc2c(nsn2)S1.c1(cc(ccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)F)Cl.c1(cc(ccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)F)Cl |
| Title of publication | Bis[(2-chloro-4-fluorobenzyl)triphenylphosphonium] bis(1,2,5-thiadiazole-3,4-dithiolato)nickelate(II) |
| Authors of publication | Zeng, Zhou-Hua; Yang, Shui-Bin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | m239 - m240 |
| a | 9.4447 ± 0.0011 Å |
| b | 12.1385 ± 0.0015 Å |
| c | 13.1309 ± 0.0016 Å |
| α | 71.447 ± 0.001° |
| β | 83.601 ± 0.002° |
| γ | 68.691 ± 0.002° |
| Cell volume | 1329.6 ± 0.3 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0525 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.0998 |
| Weighted residual factors for all reflections included in the refinement | 0.1183 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181262 (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 2/23/40. |
2234030.cif 2234030.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. |
2234030.cif 2234030.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234030.cif 2234030.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. | 2234030.cif 2234030.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234030.cif 2234030.hkl |
| 51295 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2234030 via cif-deposit CGI script. |
2234030.cif |
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Users of the data should acknowledge the original authors of the
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