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Information card for entry 2240362
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| Coordinates | 2240362.cif |
|---|---|
| Structure factors | 2240362.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tetraaquabis(thiocyanato-κ<i>N</i>)nickel(II)‒2,5-dimethylpyrazine (1/4) |
|---|---|
| Formula | C26 H40 N10 Ni O4 S2 |
| Calculated formula | C26 H40 N10 Ni O4 S2 |
| SMILES | c1(cnc(cn1)C)C.[OH2][Ni]([OH2])(N=C=S)([OH2])([OH2])N=C=S.c1(cnc(cn1)C)C.c1(cnc(cn1)C)C.c1(cnc(cn1)C)C |
| Title of publication | Crystal structure of tetraaquabis(thiocyanato-κ<i>N</i>)nickel(II)‒2,5-dimethylpyrazine (1/4) |
| Authors of publication | Suckert, Stefan; Wriedt, Mario; Jess, Inke; Näther, Christian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | m18 |
| a | 13.0731 ± 0.0006 Å |
| b | 14.7989 ± 0.0008 Å |
| c | 17.3092 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3348.8 ± 0.3 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0506 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0921 |
| Weighted residual factors for all reflections included in the refinement | 0.1001 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181903 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/03 |
2240362.cif 2240362.hkl |
| 181323 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/03. |
2240362.cif 2240362.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240362.cif 2240362.hkl |
| 129354 | 2015-01-04 | cif/ hkl/ Adding structures of 2240362 via cif-deposit CGI script. |
2240362.cif 2240362.hkl |
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Users of the data should acknowledge the original authors of the
structural data.