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Information card for entry 7101216
Preview
| Coordinates | 7101216.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C96 H144 Cl Mn N14 O28 Zn2 |
|---|---|
| Calculated formula | C66 H58 Cl Mn N4 O10 Zn2 |
| Title of publication | A metal-organic framework material that functions as an enantioselective catalyst for olefin epoxidation |
| Authors of publication | Joseph Hupp; So-Hye Cho.; Baoqing Ma.; Sonbinh Nguyen. |
| Journal of publication | Chemical Communications |
| Year of publication | 2006 |
| Journal issue | 24 |
| a | 15.1376 ± 0.0018 Å |
| b | 15.2092 ± 0.0018 Å |
| c | 26.3 ± 0.003 Å |
| α | 73.271 ± 0.002° |
| β | 77.508 ± 0.002° |
| γ | 82.596 ± 0.002° |
| Cell volume | 5647.2 ± 1.2 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.1259 |
| Residual factor for significantly intense reflections | 0.0635 |
| Weighted residual factors for significantly intense reflections | 0.1391 |
| Weighted residual factors for all reflections included in the refinement | 0.1536 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.798 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180114 (current) | 2016-03-26 | cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/12. |
7101216.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
7101216.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 {}' |
7101216.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7101216.cif |
| 91955 | 2013-12-31 | cod/ (saulius@koala.ibt.lt) Removing '_journal_page_first ?' data items from a bunch of COD CIFs so that the quastion mark does not appear in the COD SQL tables as a page number. |
7101216.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7101216.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
7101216.cif |
| 271 | 2008-03-15 | Adding CIF files from the Chem-Comm-2006-20_48/ deposion. |
7101216.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.