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Information card for entry 4118377
Preview
| Coordinates | 4118377.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C3 H7 N O6 Zn |
|---|---|
| Calculated formula | C3 H6.34 N O6 Zn |
| Title of publication | Negative Linear Compressibility of a Metal-Organic Framework |
| Authors of publication | Wei Li; Michael R. Probert; Monica Kosa; Thomas D. Bennett; A. Thirumurugan; Ryan P. Burwood; Michele Parinello; Judith A. K. Howard; Anthony K. Cheetham |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 11940 - 11943 |
| a | 7.2138 ± 0.0004 Å |
| b | 7.2138 ± 0.0004 Å |
| c | 8.1805 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 368.67 ± 0.03 Å3 |
| Cell temperature | 290 K |
| Ambient diffraction temperature | 290 K |
| Number of distinct elements | 5 |
| Space group number | 182 |
| Hermann-Mauguin space group symbol | P 63 2 2 |
| Hall space group symbol | P 6c 2c |
| Residual factor for all reflections | 0.0248 |
| Residual factor for significantly intense reflections | 0.0235 |
| Weighted residual factors for significantly intense reflections | 0.0527 |
| Weighted residual factors for all reflections included in the refinement | 0.0535 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.156 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.56087 Å |
| Diffraction radiation type | AgKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178954 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/83. |
4118377.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 {}' |
4118377.cif |
| 75902 | 2013-03-13 | cif/ Adding structures of 4118377 via cif-deposit CGI script. |
4118377.cif |
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Users of the data should acknowledge the original authors of the
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