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Information card for entry 4511426
Preview
| Coordinates | 4511426.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [Bis(mu-adenine-kN3:kN9)bis(mu-bromido)di(bromido)dicopper(II)]- (propan-1-ol) (1/2)] |
|---|---|
| Formula | C16 H26 Br4 Cu2 N10 O2 |
| Calculated formula | C16 H26 Br4 Cu2 N10 O2 |
| SMILES | c12c3[nH]c[n]1[Cu]145(Br)[n]6cnc(c7c6[n](c[nH]7)[Cu]5([n]2cnc3N)(Br)([Br]1)[Br]4)N.OCCC.OCCC |
| Title of publication | Paddle-Wheel Shaped Copper(II)-Adenine Discrete Entities As Supramolecular Building Blocks To Afford Porous Supramolecular Metal‒Organic Frameworks (SMOFs) |
| Authors of publication | Thomas-Gipson, Jintha; Beobide, Garikoitz; Castillo, Oscar; Fröba, Michael; Hoffmann, Frank; Luque, Antonio; Pérez-Yáñez, Sonia; Román, Pascual |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 8 |
| Pages of publication | 4019 |
| a | 9.1344 ± 0.0007 Å |
| b | 11.0778 ± 0.001 Å |
| c | 13.0778 ± 0.0011 Å |
| α | 90° |
| β | 103.873 ± 0.007° |
| γ | 90° |
| Cell volume | 1284.73 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0688 |
| Residual factor for significantly intense reflections | 0.0504 |
| Weighted residual factors for significantly intense reflections | 0.0927 |
| Weighted residual factors for all reflections included in the refinement | 0.1005 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.119 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179661 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/14. |
4511426.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 {}' |
4511426.cif |
| 122836 | 2014-09-06 | cif/ Updating files of 4511424, 4511425, 4511426 Original log message: Adding full bibliography for 4511424--4511426.cif. |
4511426.cif |
| 118174 | 2014-06-27 | cif/ Adding structures of 4511424, 4511425, 4511426 via cif-deposit CGI script. |
4511426.cif |
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