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Information card for entry 4501210
Preview
| Coordinates | 4501210.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H12 F8 I4 N2 Se |
|---|---|
| Calculated formula | C17 H12 F8 I4 N2 Se |
| SMILES | Fc1c(I)c(I)c(F)c(F)c1F.Fc1c(I)c(I)c(F)c(F)c1F.N#C[Se-].[N+](C)(C)(C)C |
| Title of publication | Multinuclear Solid-State Magnetic Resonance and X-ray Diffraction Study of Some Thiocyanate and Selenocyanate Complexes Exhibiting Halogen Bonding |
| Authors of publication | Viger-Gravel, Jasmine; Korobkov, Ilia; Bryce, David L. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 11 |
| Pages of publication | 4984 |
| a | 8.7214 ± 0.0007 Å |
| b | 11.0795 ± 0.0009 Å |
| c | 13.4793 ± 0.0011 Å |
| α | 93.753 ± 0.004° |
| β | 90.429 ± 0.004° |
| γ | 97.315 ± 0.004° |
| Cell volume | 1288.95 ± 0.18 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0255 |
| Residual factor for significantly intense reflections | 0.0228 |
| Weighted residual factors for significantly intense reflections | 0.0573 |
| Weighted residual factors for all reflections included in the refinement | 0.0588 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179543 (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 4/50/12. |
4501210.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 {}' |
4501210.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501210.cif |
| 34811 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4501210 via cif-deposit CGI script. |
4501210.cif |
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Users of the data should acknowledge the original authors of the
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