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Information card for entry 2228711
Preview
| Coordinates | 2228711.cif |
|---|---|
| Structure factors | 2228711.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(2,3,5,6-tetra-2-pyridylpyrazine- κ^3^<i>N</i>^2^,<i>N</i>^1^,<i>N</i>^6^)nickel(II) dithiocyanate dihydrate |
|---|---|
| Formula | C50 H36 N14 Ni O2 S2 |
| Calculated formula | C50 H36 N14 Ni O2 S2 |
| SMILES | C(#N)[S-].c12cccc[n]2[Ni]234([n]5c1c(c1ncccc1)nc(c5c1cccc[n]31)c1ncccc1)[n]1c(cccc1)c1[n]2c(c2[n]4cccc2)c(nc1c1ncccc1)c1ncccc1.O.C(#N)[S-].O |
| Title of publication | Bis(2,3,5,6-tetra-2-pyridylpyrazine-κ^3^<i>N</i>^2^,<i>N</i>^1^,<i>N</i>^6^)nickel(II) dithiocyanate dihydrate |
| Authors of publication | De la Pinta, Noelia; Fidalgo, M. Luz; Ezpeleta, José M.; Cortés, Roberto; Madariaga, Gotzon |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | m129 - m130 |
| a | 17.9091 ± 0.0004 Å |
| b | 13.6851 ± 0.0002 Å |
| c | 19.465 ± 0.0004 Å |
| α | 90° |
| β | 106.161 ± 0.002° |
| γ | 90° |
| Cell volume | 4582.12 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0694 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for all reflections included in the refinement | 0.1233 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.944 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181208 (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 2/22/87. |
2228711.cif 2228711.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. |
2228711.cif 2228711.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228711.cif 2228711.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. | 2228711.cif 2228711.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228711.cif 2228711.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228711.cif 2228711.hkl |
| 9844 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 2228711 via cif-deposit CGI script. |
2228711.cif |
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Users of the data should acknowledge the original authors of the
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