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Information card for entry 1515861
Preview
| Coordinates | 1515861.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H138 Cu4 F4 N12 O33 |
|---|---|
| Calculated formula | C29.7667 H96 Cu4 F4 N12 O32.28 |
| Title of publication | Following the self assembly of supramolecular MOFs using X-ray crystallography and cryospray mass spectrometry |
| Authors of publication | Seeber, Georg; Cooper, Geoffrey J. T.; Newton, Graham N.; Rosnes, Mali H.; Long, De-Liang; Kariuki, Benson M.; Kögerler, Paul; Cronin, Leroy |
| Journal of publication | Chemical Science |
| Year of publication | 2010 |
| Journal volume | 1 |
| Journal issue | 1 |
| Pages of publication | 62 |
| a | 37.295 ± 0.004 Å |
| b | 37.295 ± 0.004 Å |
| c | 37.295 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 51874 ± 10 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 219 |
| Hermann-Mauguin space group symbol | F -4 3 c |
| Hall space group symbol | F -4a 2 3 |
| Residual factor for all reflections | 0.0592 |
| Residual factor for significantly intense reflections | 0.0526 |
| Weighted residual factors for significantly intense reflections | 0.1495 |
| Weighted residual factors for all reflections included in the refinement | 0.1625 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.138 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1515861.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 {}' |
1515861.cif |
| 112278 | 2014-04-30 | cif/ Adding structures of 1515861, 1515862 via cif-deposit CGI script. |
1515861.cif |
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Users of the data should acknowledge the original authors of the
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