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Information card for entry 7212167
Preview
| Coordinates | 7212167.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H10 N4 |
|---|---|
| Calculated formula | C13 H10 N4 |
| SMILES | n1cc(ccc1)c1n[nH]c(c1)c1cccnc1 |
| Title of publication | An unprecedented 2-D CuSCN coordination network containing both regular and irregular [Cu3(SCN)3] rings supported by a tridentate N-donor ligand |
| Authors of publication | Zhan, Shun-Ze; Peng, Rong; Lin, Shi-Hong; Ng, Seik Weng; Li, Dan |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 5 |
| Pages of publication | 1385 |
| a | 18.395 ± 0.003 Å |
| b | 5.3096 ± 0.0009 Å |
| c | 11.993 ± 0.002 Å |
| α | 90° |
| β | 109.004 ± 0.003° |
| γ | 90° |
| Cell volume | 1107.5 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.052 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.1076 |
| Weighted residual factors for all reflections included in the refinement | 0.111 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180452 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/21. |
7212167.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 {}' |
7212167.cif |
| 92676 | 2014-01-12 | cif/ Adding structures of 7212167, 7212168 via cif-deposit CGI script. |
7212167.cif |
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Users of the data should acknowledge the original authors of the
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