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Information card for entry 4121602
Preview
| Coordinates | 4121602.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H27 N3 O5 Zn |
|---|---|
| Calculated formula | C31 H27 N3 O5 Zn |
| Title of publication | Putting the Squeeze on CH4 and CO2 through Control over Interpenetration in Diamondoid Nets. |
| Authors of publication | Elsaidi, Sameh K.; Mohamed, Mona H.; Wojtas, Lukasz; Chanthapally, Anjana; Pham, Tony; Space, Brian; Vittal, Jagadese J.; Zaworotko, Michael J. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 13 |
| Pages of publication | 5072 - 5077 |
| a | 13.4836 ± 0.0011 Å |
| b | 24.964 ± 0.002 Å |
| c | 8.3985 ± 0.0007 Å |
| α | 90° |
| β | 98.878 ± 0.003° |
| γ | 90° |
| Cell volume | 2793.1 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0905 |
| Residual factor for significantly intense reflections | 0.0673 |
| Weighted residual factors for significantly intense reflections | 0.1409 |
| Weighted residual factors for all reflections included in the refinement | 0.1552 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179018 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/16. |
4121602.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 {}' |
4121602.cif |
| 109087 | 2014-04-08 | cif/ Adding structures of 4121602 via cif-deposit CGI script. |
4121602.cif |
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Users of the data should acknowledge the original authors of the
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