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Information card for entry 4502691
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| Coordinates | 4502691.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [fmobnlH]2[Cu(II)(mal)2(H2O)2] |
|---|---|
| Chemical name | [fmobnlH]2[Cu(II)(mal)2(H2O)2] |
| Formula | C22 H24 Cu F6 N2 O11 |
| Calculated formula | C22 H24 Cu F6 N2 O11 |
| Title of publication | Crystal Engineering of a Series of Arylammonium Copper(II) Malonates |
| Authors of publication | Keene, Tony D.; Zimmermann, Iwan; Neels, Antonia; Sereda, Olha; Hauser, Jürg; Liu, Shi-Xia; Decurtins, Silvio |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 4 |
| Pages of publication | 1854 |
| a | 11.8944 ± 0.0011 Å |
| b | 8.3348 ± 0.0006 Å |
| c | 27.462 ± 0.003 Å |
| α | 90° |
| β | 92.964 ± 0.013° |
| γ | 90° |
| Cell volume | 2718.9 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.159 |
| Residual factor for significantly intense reflections | 0.113 |
| Weighted residual factors for significantly intense reflections | 0.3001 |
| Weighted residual factors for all reflections included in the refinement | 0.3315 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179557 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/26. |
4502691.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 {}' |
4502691.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502691.cif |
| 36518 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4502691 via cif-deposit CGI script. |
4502691.cif |
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Users of the data should acknowledge the original authors of the
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