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Information card for entry 7206084
Preview
| Coordinates | 7206084.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H36 F12 N8 Ni O10 P2 |
|---|---|
| Calculated formula | C26 H36 F12 N8 Ni O10 P2 |
| SMILES | c1(cccc[nH+]1)N.c1(N)[nH+]cccc1.[P](F)(F)(F)(F)(F)[F-].[Ni]12(OC(=O)CC(=O)O1)(OC(=O)CC(=O)O2)([OH2])[OH2].c1(cccc[nH+]1)N.c1(N)[nH+]cccc1.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Supramolecular assemblies involving anion‒π and lone pair‒π interactions: experimental observation and theoretical analysis |
| Authors of publication | Das, Amrita; Choudhury, Somnath Ray; Estarellas, Carolina; Dey, Biswajit; Frontera, Antonio; Hemming, Joanna; Helliwell, Madeleine; Gamez, Patrick; Mukhopadhyay, Subrata |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 14 |
| Pages of publication | 4519 |
| a | 7.0459 ± 0.001 Å |
| b | 11.857 ± 0.0017 Å |
| c | 11.8501 ± 0.0017 Å |
| α | 84.482 ± 0.002° |
| β | 84.484 ± 0.002° |
| γ | 72.251 ± 0.002° |
| Cell volume | 936.2 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0309 |
| Residual factor for significantly intense reflections | 0.0292 |
| Weighted residual factors for significantly intense reflections | 0.0769 |
| Weighted residual factors for all reflections included in the refinement | 0.0783 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7206084.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206084.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206084.cif |
| 23519 | 2011-08-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7206083, 7206084 via cif-deposit CGI script. |
7206084.cif |
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Users of the data should acknowledge the original authors of the
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