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Information card for entry 4512142
Preview
| Coordinates | 4512142.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H25.33 Cu N1.33 O5.33 |
|---|---|
| Calculated formula | C22.0033 H25.31 Cu N1.33 O5.33 |
| Title of publication | Study of Guest Molecules in Metal‒Organic Frameworks by Powder X-ray Diffraction: Analysis of Difference Envelope Density |
| Authors of publication | Yakovenko, Andrey A.; Wei, Zhangwen; Wriedt, Mario; Li, Jian-Rong; Halder, Gregory J.; Zhou, Hong-Cai |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 11 |
| Pages of publication | 5397 |
| a | 18.304 ± 0.002 Å |
| b | 18.304 ± 0.002 Å |
| c | 22.502 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 6529 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 165 |
| Hermann-Mauguin space group symbol | P -3 c 1 |
| Hall space group symbol | -P 3 2"c |
| Residual factor for all reflections | 0.1299 |
| Residual factor for significantly intense reflections | 0.085 |
| Weighted residual factors for significantly intense reflections | 0.1742 |
| Weighted residual factors for all reflections included in the refinement | 0.1975 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179668 (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 4/51/21. |
4512142.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 {}' |
4512142.cif |
| 126823 | 2014-11-11 | cif/ Updating files of 4512142 Original log message: Adding full bibliography for 4512142.cif. |
4512142.cif |
| 125364 | 2014-10-15 | cif/ Adding structures of 4512142 via cif-deposit CGI script. |
4512142.cif |
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