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Information card for entry 2235624
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| Coordinates | 2235624.cif |
|---|---|
| Structure factors | 2235624.hkl |
| Original IUCr paper | HTML |
| Chemical name | Aqua[1-(pyrazin-2-yl)ethanone oximato-κ^2^<i>N</i>,<i>N</i>'][1-(pyrazin-2-yl)ethanone oxime-κ^2^<i>N</i>,<i>N</i>'](thiocyanato-κ<i>N</i>)nickel(II) |
|---|---|
| Formula | C13 H15 N7 Ni O3 S |
| Calculated formula | C13 H15 N7 Ni O3 S |
| SMILES | [Ni]12([OH2])([n]3ccncc3C(=[N]1O)C)([n]1ccncc1C(=N2=O)C)N=C=S |
| Title of publication | Aqua[1-(pyrazin-2-yl)ethanone oximato-κ^2^<i>N</i>,<i>N</i>'][1-(pyrazin-2-yl)ethanone oxime-κ^2^<i>N</i>,<i>N</i>'](thiocyanato-κ<i>N</i>)nickel(II) |
| Authors of publication | Pang, Ting; Liu, Jia-Cheng; Sun, Zan; Xiao, Chao-Hu; Cao, Ping |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | m883 |
| a | 11.917 ± 0.008 Å |
| b | 11.899 ± 0.008 Å |
| c | 12.354 ± 0.008 Å |
| α | 90° |
| β | 108.22 ± 0.005° |
| γ | 90° |
| Cell volume | 1664 ± 1.9 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0213 |
| Residual factor for significantly intense reflections | 0.0198 |
| Weighted residual factors for significantly intense reflections | 0.0446 |
| Weighted residual factors for all reflections included in the refinement | 0.0452 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181278 (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 2/23/56. |
2235624.cif 2235624.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. |
2235624.cif 2235624.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235624.cif 2235624.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. | 2235624.cif 2235624.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235624.cif 2235624.hkl |
| 64097 | 2012-08-11 | cif/ Adding structures of 2235624 via cif-deposit CGI script. |
2235624.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.