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Information card for entry 4502600
Preview
| Coordinates | 4502600.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H10 Br Cu N6 |
|---|---|
| Calculated formula | C12 H10 Br Cu N6 |
| Title of publication | Design and Construction of Coordination Polymers by 4-Amino-3,5-bis(n-pyridyl)-1,2,4-triazole (n= 2, 3, 4) Isomers in a Copper(I) Halide System: Diverse Structures Tuned by Isomeric and Anion Effects |
| Authors of publication | Li, Baiyan; Peng, Yu; Li, Guanghua; Hua, Jia; Yu, Yang; Jin, Di; Shi, Zhan; Feng, Shouhua |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 5 |
| Pages of publication | 2192 |
| a | 7.7045 ± 0.0002 Å |
| b | 13.3663 ± 0.0004 Å |
| c | 14.6717 ± 0.0004 Å |
| α | 90° |
| β | 120.289 ± 0.002° |
| γ | 90° |
| Cell volume | 1304.65 ± 0.07 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 | 0.0494 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.0976 |
| Weighted residual factors for all reflections included in the refinement | 0.1023 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4502600.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 {}' |
4502600.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502600.cif |
| 36487 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4502595, 4502596, 4502597, 4502598, 4502599, 4502600, 4502601, 4502602, 4502603, 4502604, 4502605, 4502606 via cif-deposit CGI script. |
4502600.cif |
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Users of the data should acknowledge the original authors of the
structural data.