Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1518382
Preview
| Coordinates | 1518382.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H20 Cu0.5 F6 N4 O4 P |
|---|---|
| Calculated formula | C15 H20 Cu0.5 F6 N4 O4 P |
| SMILES | [Cu]12(OC(=O)CC(=O)O2)OC(=O)CC(=O)O1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[nH+]1c(N)c(C)ccc1.[nH+]1c(N)c(ccc1)C.[nH+]1c(N)c(ccc1)C.[nH+]1c(N)c(ccc1)C |
| Title of publication | 3-Picoline mediated self-assembly of M(II)-malonate complexes (M = Ni/Co/Mn/Mg/Zn/Cu) assisted by various weak forces involving lone pair-π, π-π, and anion···π-hole interactions. |
| Authors of publication | Mitra, Monojit; Manna, Prankrishna; Bauzá, Antonio; Ballester, Pablo; Seth, Saikat Kumar; Ray Choudhury, Somnath; Frontera, Antonio; Mukhopadhyay, Subrata |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2014 |
| Journal volume | 118 |
| Journal issue | 50 |
| Pages of publication | 14713 - 14726 |
| a | 12.33 ± 0.002 Å |
| b | 18.095 ± 0.003 Å |
| c | 8.7426 ± 0.0017 Å |
| α | 90° |
| β | 96.627 ± 0.007° |
| γ | 90° |
| Cell volume | 1937.5 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | C 1 2/m 1 |
| Hall space group symbol | -C 2y |
| Residual factor for all reflections | 0.0832 |
| Residual factor for significantly intense reflections | 0.0645 |
| Weighted residual factors for significantly intense reflections | 0.1771 |
| Weighted residual factors for all reflections included in the refinement | 0.1843 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.21 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1518382.cif |
| 131410 | 2015-02-07 | cif/ Updating files of 1518378, 1518379, 1518380, 1518381, 1518382, 1518383 Original log message: Adding full bibliography for 1518378--1518383.cif. |
1518382.cif |
| 128391 | 2014-12-06 | cif/ Adding structures of 1518382 via cif-deposit CGI script. |
1518382.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.