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Information card for entry 2242016
Preview
| Coordinates | 2242016.cif |
|---|---|
| Structure factors | 2242016.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[aqua(sulfato-κ<i>O</i>)hemi(μ-ethane-1,2-diol-κ^2^<i>O</i>:<i>O</i>')[μ~3~-1,3,5-tris(1<i>H</i>-imidazol-1-ylmethyl)benzene-κ^3^<i>N</i>^3^,<i>N</i>^3'^,<i>N</i>^3''^]nickel(II)] ethane-1,2-diol monosolvate monohydrate] |
|---|---|
| Formula | C21 H31 N6 Ni O9 S |
| Calculated formula | C21 H31 N6 Ni O9 S |
| SMILES | [Ni]123([n]4ccn(Cc5cc(cc(c5)Cn5cc[n](c5)[Ni]([n]5ccn(Cc6cc(cc(c6)Cn6cc[n]2c6)Cn2ccnc2)c5)(OS(=O)(=O)[O-])([OH2])[OH]CC[OH]1)Cn1cc[n](c1)[Ni]12([n]5ccn(Cc6cc(cc(c6)Cn6cc[n](c6)[Ni]([n]6ccn(Cc7cc(cc(c7)Cn7cc[n]2c7)Cn2ccnc2)c6)(OS(=O)(=O)[O-])([OH2])[OH]CC[OH]1)Cn1cc[n]3c1)c5)(OS(=O)(=O)[O-])[OH2])c4)(OS(=O)(=O)[O-])[OH2].O.OCCO.O.OCCO.O.OCCO.O.OCCO |
| Title of publication | A new one-dimensional Ni^II^ coordination polymer with a two-dimensional supramolecular architecture |
| Authors of publication | Zhong, Kai-Long |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 2 |
| Pages of publication | 192 - 195 |
| a | 8.691 ± 0.0004 Å |
| b | 11.7296 ± 0.0005 Å |
| c | 13.12 ± 0.0006 Å |
| α | 83.922 ± 0.001° |
| β | 77.829 ± 0.001° |
| γ | 74.064 ± 0.001° |
| Cell volume | 1255.53 ± 0.1 Å3 |
| Cell temperature | 223.15 K |
| Ambient diffraction temperature | 223.15 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 | 0.0349 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for significantly intense reflections | 0.0746 |
| Weighted residual factors for all reflections included in the refinement | 0.0769 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 190482 (current) | 2017-01-14 | cif/ hkl/ Adding structures of 2242016 via cif-deposit CGI script. |
2242016.cif 2242016.hkl |
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