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Information card for entry 7010418
Preview
| Coordinates | 7010418.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H26 Ag F6 N2 O4 P |
|---|---|
| Calculated formula | C12 H26 Ag F6 N2 O4 P |
| SMILES | C1COCCOCC[NH]2[Ag][NH]1CCOCCOCC2.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Macrocyclic ligand design. X-Ray, DFT and solution studies of the effect of N-methylation and N-benzylation of 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane on its affinity for selected transition and post-transition metal ions |
| Authors of publication | Hambley, Trevor W.; Lindoy, Leonard F.; Reimers, Jeffrey R.; Turner, Peter; Wei, Gang; Widmer-Cooper, Asaph N. |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 2001 |
| Journal issue | 5 |
| Pages of publication | 614 |
| a | 15.3255 ± 0.0005 Å |
| b | 8.5474 ± 0.0003 Å |
| c | 14.5016 ± 0.0005 Å |
| α | 90° |
| β | 97.427 ± 0.001° |
| γ | 90° |
| Cell volume | 1883.67 ± 0.11 Å3 |
| Cell temperature | 273.2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0363 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for all reflections | 0.0376 |
| Weighted residual factors for all reflections included in the refinement | 0.0375 |
| Goodness-of-fit parameter for all reflections | 3.815 |
| Goodness-of-fit parameter for all reflections included in the refinement | 3.976 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7010418.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
7010418.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7010418.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7010418.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7010418.cif |
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Users of the data should acknowledge the original authors of the
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