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Information card for entry 7008974
Preview
| Coordinates | 7008974.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H43 Cu F18 N6 O6 P3 |
|---|---|
| Calculated formula | C28 H31 Cu F18 N6 O6 P3 |
| SMILES | [Cu]12([OH2])([OH2])[n]3ccccc3c3[n]1c(cc(c3)c1ccc(cc1)C[NH+]1CCNCCNCC1)c1[n]2cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O.O.O.O |
| Title of publication | Synthesis of the terpyridyl pendant-arm azamacrocycle 4'-( p-1,4,7-triazacyclonon-1-ylmethylphenyl)-2,2'∶6',2″-terpyridine (L) and complexes of L with copper(II) and nickel(II). Crystal structure of [Cu(HL)(H2O)2][PF6]3 |
| Authors of publication | Turonek, Mary L.; Moore, Peter; Errington, William |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 2000 |
| Journal issue | 4 |
| Pages of publication | 441 |
| a | 8.654 ± 0.002 Å |
| b | 11.277 ± 0.002 Å |
| c | 21.593 ± 0.004 Å |
| α | 74.93 ± 0.03° |
| β | 79.94 ± 0.03° |
| γ | 86.42 ± 0.03° |
| Cell volume | 2003.2 ± 0.8 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.1749 |
| Residual factor for significantly intense reflections | 0.0569 |
| Weighted residual factors for significantly intense reflections | 0.0927 |
| Weighted residual factors for all reflections included in the refinement | 0.116 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.545 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179793 (current) | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/89. |
7008974.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7008974.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7008974.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7008974.cif |
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