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Information card for entry 1512931
Preview
| Coordinates | 1512931.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H32 Br3 Nd O4 |
|---|---|
| Calculated formula | C16 H32 Br3 Nd O4 |
| SMILES | [Nd](Br)(Br)(Br)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1 |
| Title of publication | Structural characterization of methanol substituted lanthanum halides |
| Authors of publication | Timothy J. Boyle; Leigh Anna M. Ottley; Todd M. Alam; Mark A. Rodriguez; Pin Yang; Sarah K. Mcintyre |
| Journal of publication | Polyhedron |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 7 |
| Pages of publication | 1784 - 1795 |
| a | 8.2662 ± 0.0013 Å |
| b | 9.3601 ± 0.0015 Å |
| c | 15.485 ± 0.002 Å |
| α | 79.185 ± 0.002° |
| β | 87.106 ± 0.002° |
| γ | 74.956 ± 0.002° |
| Cell volume | 1136.5 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0505 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.1264 |
| Weighted residual factors for all reflections included in the refinement | 0.1282 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1512931.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 {}' |
1512931.cif |
| 91068 | 2013-12-06 | cif/ Adding structures of 1512924, 1512925, 1512926, 1512927, 1512928, 1512929, 1512930, 1512931, 1512932 via cif-deposit CGI script. |
1512931.cif |
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Users of the data should acknowledge the original authors of the
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