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Information card for entry 7206007
Preview
| Coordinates | 7206007.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (Tetrakis(mu-adenine- kN3:kN9)bis(chlorido)dicopper(ii))chloride-methanol (1/2)) |
|---|---|
| Chemical name | [Tetrakis(mu-adenine-kN3:kN9)bis(chlorido)dicopper(II)]chloride- methanol (1/2)] |
| Formula | C22 H28 Cl4 Cu2 N20 O2 |
| Calculated formula | C20 H20 Cl4 Cu2 N20 |
| SMILES | [Cu]123([n]4c5c(c(nc[n]5[Cu]([n]5cnc(c6c5[n]3c[nH]6)N)([n]3c5c(c(nc[n]15)N)[nH]c3)([n]1c3c(c(nc[n]23)N)[nH]c1)Cl)N)[nH]c4)Cl.[Cl-].[Cl-] |
| Title of publication | Porous supramolecular compound based on paddle-wheel shaped copper(ii)‒adenine dinuclear entities |
| Authors of publication | Thomas-Gipson, J.; Beobide, G.; Castillo, O.; Cepeda, J.; Luque, A.; Pérez-Yáñez, S.; Aguayo, A. T.; Román, P. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 10 |
| Pages of publication | 3301 |
| a | 26.82 ± 0.001 Å |
| b | 26.82 ± 0.001 Å |
| c | 15.528 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 9673.1 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 166 |
| Hermann-Mauguin space group symbol | R -3 m :H |
| Hall space group symbol | -R 3 2" |
| Residual factor for all reflections | 0.1002 |
| Residual factor for significantly intense reflections | 0.0793 |
| Weighted residual factors for significantly intense reflections | 0.2501 |
| Weighted residual factors for all reflections included in the refinement | 0.2601 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| 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. |
7206007.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
7206007.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206007.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206007.cif |
| 21310 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7206007, 7206008 via cif-deposit CGI script. |
7206007.cif |
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