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Information card for entry 2020434
Preview
| Coordinates | 2020434.cif |
|---|---|
| Structure factors | 2020434.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis{μ-3-[(pyridin-4-ylmethyl)sulfanyl]-5-(quinolin-2-yl)-4<i>H</i>-1,2,4-triazol-4-amine}bis[(methanol-κ<i>O</i>)(nitrato-κ^2^<i>O</i>,<i>O</i>') nickel(II)] dinitrate |
|---|---|
| Formula | C36 H36 N16 Ni2 O14 S2 |
| Calculated formula | C36 H36 N16 Ni2 O14 S2 |
| SMILES | c12ccccc2ccc2[n]1[Ni]13(ON(=[O]1)=O)([OH]C)[n]1nc(n(N)c21)SCc1cc[n](cc1)[Ni]12([n]4c5ccccc5ccc4c4[n]1nc(n4N)SCc1cc[n]3cc1)(ON(=[O]2)=O)[OH]C.N(=O)(=O)[O-].N(=O)(=O)[O-] |
| Title of publication | Synthesis and characterization of two novel bimetallic macrocyclic complexes generated from 1,2,4-triazole-containing semi-rigid ligands and <i>M</i>(NO~3~)~2~ units (<i>M</i> = Ni and Zn) |
| Authors of publication | Wu, Xiang-Wen; Yin, Shi; Wu, Wan-Fu; Ma, Jian-Ping |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 4 |
| Pages of publication | 285 - 290 |
| a | 9.4131 ± 0.0007 Å |
| b | 9.9334 ± 0.0007 Å |
| c | 13.0829 ± 0.0006 Å |
| α | 77.65 ± 0.005° |
| β | 83.824 ± 0.005° |
| γ | 70.284 ± 0.006° |
| Cell volume | 1124.11 ± 0.13 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 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 | 0.0419 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.0693 |
| Weighted residual factors for all reflections included in the refinement | 0.0751 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182541 (current) | 2016-05-04 | cif/ Updating files of 2020434, 2020435 Original log message: Adding full bibliography for 2020434--2020435.cif. |
2020434.cif 2020434.hkl |
| 181874 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/04 |
2020434.cif 2020434.hkl |
| 178110 | 2016-03-11 | cif/ hkl/ Adding structures of 2020434, 2020435 via cif-deposit CGI script. |
2020434.cif 2020434.hkl |
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