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Information card for entry 2234384
Preview
Coordinates | 2234384.cif |
---|---|
Structure factors | 2234384.hkl |
Original IUCr paper | HTML |
Chemical name | 3,5-Dimethyl-1-(4-nitrobenzyl)pyridinium bis(benzene-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>')nickelate(III) |
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Formula | C26 H23 N2 Ni O2 S4 |
Calculated formula | C26 H23 N2 Ni O2 S4 |
SMILES | N(=O)(=O)c1ccc(cc1)C[n+]1cc(cc(c1)C)C.[Ni]12(Sc3c(cccc3)S1)Sc1ccccc1S2 |
Title of publication | 3,5-Dimethyl-1-(4-nitrobenzyl)pyridinium bis(benzene-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>')nickelate(III) |
Authors of publication | Liu, Guang-Xiang |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2012 |
Journal volume | 68 |
Journal issue | 4 |
Pages of publication | m407 |
a | 7.6114 ± 0.0014 Å |
b | 12.01 ± 0.002 Å |
c | 15.317 ± 0.003 Å |
α | 84.546 ± 0.003° |
β | 85.927 ± 0.002° |
γ | 72.435 ± 0.003° |
Cell volume | 1327.5 ± 0.4 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 | 0.105 |
Residual factor for significantly intense reflections | 0.0475 |
Weighted residual factors for significantly intense reflections | 0.0601 |
Weighted residual factors for all reflections included in the refinement | 0.0692 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.951 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181265 (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 2/23/43. |
2234384.cif 2234384.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. |
2234384.cif 2234384.hkl |
120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234384.cif 2234384.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. | 2234384.cif 2234384.hkl |
66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234384.cif 2234384.hkl |
55657 | 2012-05-05 | cif/ Adding structures of 2234384 via cif-deposit CGI script. |
2234384.cif |
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Users of the data should acknowledge the original authors of the
structural data.