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Information card for entry 2230721
Preview
| Coordinates | 2230721.cif |
|---|---|
| Structure factors | 2230721.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[1-(4-cyanobenzyl)pyrazinium] bis(1,2-dicyanoethene-1,2-dithiolato)nickelate(II) |
|---|---|
| Formula | C32 H20 N10 Ni S4 |
| Calculated formula | C32 H20 N10 Ni S4 |
| SMILES | C1(=C(C#N)S[Ni]2(S1)SC(=C(C#N)S2)C#N)C#N.c1(ccc(cc1)C[n+]1ccncc1)C#N.c1(ccc(cc1)C[n+]1ccncc1)C#N |
| Title of publication | Bis[1-(4-cyanobenzyl)pyrazinium] bis(1,2-dicyanoethene-1,2-dithiolato)nickelate(II) |
| Authors of publication | Zhang, Hui; Pei, Wen-Bo; Yu, Shan-Shan; Ren, Xiao-Ming |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | m943 |
| a | 7.115 ± 0.003 Å |
| b | 13.623 ± 0.006 Å |
| c | 17.186 ± 0.008 Å |
| α | 90° |
| β | 101.671 ± 0.005° |
| γ | 90° |
| Cell volume | 1631.4 ± 1.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0297 |
| Residual factor for significantly intense reflections | 0.0258 |
| Weighted residual factors for significantly intense reflections | 0.0714 |
| Weighted residual factors for all reflections included in the refinement | 0.0739 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181229 (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 2/23/07. |
2230721.cif 2230721.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. |
2230721.cif 2230721.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2230721.cif 2230721.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230721.cif 2230721.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. | 2230721.cif 2230721.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230721.cif 2230721.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230721.cif 2230721.hkl |
| 23036 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230721 via cif-deposit CGI script. |
2230721.cif |
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Users of the data should acknowledge the original authors of the
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