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Information card for entry 1518379
Preview
| Coordinates | 1518379.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H48 F12 N8 O12 P2 Zn |
|---|---|
| Calculated formula | C30 H44 F12 N8 O12 P2 Zn |
| SMILES | [Zn]12(OC(=O)CC(=O)O1)(OC(=O)CC(=O)O2)([OH2])[OH2].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O.O.[nH+]1cccc(c1N)C.[nH+]1cccc(c1N)C.[nH+]1cccc(c1N)C.[nH+]1cccc(c1N)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 | 7.209 ± 0.0007 Å |
| b | 11.6545 ± 0.0011 Å |
| c | 14.121 ± 0.0014 Å |
| α | 86.113 ± 0.004° |
| β | 75.849 ± 0.005° |
| γ | 76.45 ± 0.004° |
| Cell volume | 1118.32 ± 0.19 Å3 |
| Cell temperature | 302 ± 2 K |
| Ambient diffraction temperature | 302 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0696 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.1463 |
| Weighted residual factors for all reflections included in the refinement | 0.1586 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518379.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. |
1518379.cif |
| 128388 | 2014-12-06 | cif/ Adding structures of 1518379 via cif-deposit CGI script. |
1518379.cif |
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