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Information card for entry 2020115
Preview
| Coordinates | 2020115.cif |
|---|---|
| Structure factors | 2020115.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Tetrakis[6-methyl-2-({[(pyridin-2-yl)methyl]imino}methyl)phenolato-1:2κ^8^<i>N</i>,<i>N</i>',<i>O</i>:<i>O</i>;3:2κ^8^<i>N</i>,<i>N</i>',<i>O</i>:<i>O</i>]trizinc(II) hexafluoridophosphate methanol monosolvate |
|---|---|
| Formula | C57 H56 F12 N8 O5 P2 Zn3 |
| Calculated formula | C57 H56 F12 N8 O5 P2 Zn3 |
| SMILES | [Zn]12345[n]6ccccc6C[N]1=Cc1c(c(ccc1)C)[O]2[Zn]1([O]5c2c(C=[N]4Cc4[n]3cccc4)cccc2C)[O]2[Zn]345([n]6ccccc6C[N]3=Cc3c2c(ccc3)C)[n]2ccccc2C[N]5=Cc2c(c(ccc2)C)[O]14.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].OC |
| Title of publication | Photoluminescence properties of a cationic trinuclear zinc(II) complex with the tetradentate Schiff base ligand 6-methyl-2-({[(pyridin-2-yl)methyl]imino}methyl)phenolate |
| Authors of publication | Kim, Young-Inn; Song, Young-Kwang; Kim, Daeyoung; Kang, Sung Kwon |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| a | 14.46 ± 0.003 Å |
| b | 21.116 ± 0.004 Å |
| c | 19.607 ± 0.004 Å |
| α | 90° |
| β | 94 ± 0.03° |
| γ | 90° |
| Cell volume | 5972 ± 2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1872 |
| Residual factor for significantly intense reflections | 0.0709 |
| Weighted residual factors for significantly intense reflections | 0.1629 |
| Weighted residual factors for all reflections included in the refinement | 0.2137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020115.cif 2020115.hkl |
| 181871 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/01 |
2020115.cif 2020115.hkl |
| 158197 | 2015-09-21 | cif/ hkl/ Adding structures of 2020115 via cif-deposit CGI script. |
2020115.cif 2020115.hkl |
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Users of the data should acknowledge the original authors of the
structural data.