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Information card for entry 4509887
Preview
| Coordinates | 4509887.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H27 Cl6 N3 O13 |
|---|---|
| Calculated formula | C33 H20 N3 O12 |
| SMILES | c1(cc(cc(c1)OC(=O)c1ccncc1)OC(=O)c1ccncc1)OC(=O)c1ccncc1.O=C(O)c1cc(cc(c1)C(=O)O)C(=O)O |
| Title of publication | Topological Equivalences between Coordination Polymer and Co-crystal: A Tecton Approach in Crystal Engineering |
| Authors of publication | Mukherjee, Gargi; Biradha, Kumar |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 2 |
| Pages of publication | 419 |
| a | 20.565 ± 0.008 Å |
| b | 22.834 ± 0.008 Å |
| c | 7.502 ± 0.003 Å |
| α | 90° |
| β | 90.73 ± 0.012° |
| γ | 90° |
| Cell volume | 3523 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1753 |
| Residual factor for significantly intense reflections | 0.0645 |
| Weighted residual factors for significantly intense reflections | 0.1473 |
| Weighted residual factors for all reflections included in the refinement | 0.187 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.732 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179634 (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 4/50/98. |
4509887.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 {}' |
4509887.cif |
| 104106 | 2014-03-10 | cif/ Adding structures of 4509886, 4509887, 4509888 via cif-deposit CGI script. |
4509887.cif |
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Users of the data should acknowledge the original authors of the
structural data.