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Information card for entry 2019488
Preview
| Coordinates | 2019488.cif |
|---|---|
| Structure factors | 2019488.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[[diaquabis(4-{[(1-phenyl-1<i>H</i>-tetrazol-5-yl)sulfanyl]methyl}benzoato-κ<i>O</i>)nickel(II)]-μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>'] monohydrate] |
|---|---|
| Formula | C40 H36 N10 Ni O7 S2 |
| Calculated formula | C40 H36 N10 Ni O7 S2 |
| SMILES | [Ni]([n]1ccc(cc1)c1ccncc1)(OC(=O)c1ccc(cc1)CSc1n(nnn1)c1ccccc1)(OC(=O)c1ccc(cc1)CSc1n(nnn1)c1ccccc1)([OH2])([OH2])[n]1ccc(cc1)c1cc[n](cc1)[Ni]([OH2])([OH2])(OC(=O)c1ccc(cc1)CSc1n(nnn1)c1ccccc1)OC(=O)c1ccc(cc1)CSc1n(nnn1)c1ccccc1.O.O |
| Title of publication | A new one-dimensional nickel metal‒organic framework: <i>catena</i>-poly[[[diaquabis(4-{[(1-phenyl-1<i>H</i>-tetrazol-5-yl)sulfanyl]methyl}benzoato-κ<i>O</i>)nickel(II)]-μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>'] monohydrate] |
| Authors of publication | Geng, Aijing; Zhang, Qingfu; Wang, Jiajia; Zhang, Haina; Sun, Dezhi |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | 267 - 271 |
| a | 12.6931 ± 0.0011 Å |
| b | 13.016 ± 0.0012 Å |
| c | 14.3559 ± 0.0014 Å |
| α | 103.065 ± 0.001° |
| β | 112.942 ± 0.002° |
| γ | 96.471 ± 0.001° |
| Cell volume | 2073.6 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.1068 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.1053 |
| Weighted residual factors for all reflections included in the refinement | 0.1199 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181864 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/94. |
2019488.cif 2019488.hkl |
| 180862 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/94. |
2019488.cif 2019488.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019488.cif 2019488.hkl |
| 110638 | 2014-04-19 | cif/ hkl/ Adding structures of 2019488 via cif-deposit CGI script. |
2019488.cif 2019488.hkl |
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