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Information card for entry 8101880
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| Coordinates | 8101880.cif |
|---|
| Common name | BaCp*2Py3 |
|---|---|
| Chemical name | bis(pentamethylcyclopentadienyl)tri(pyridine)barium |
| Formula | C35 H45 Ba N3 |
| Calculated formula | C35 H45 Ba N3 |
| Title of publication | Crystal structure of bis(pentamethylcyclopentadienyl)tri(pyridine) barium, Ba(C~5~H~5~N)~3~(C~10~H~15~)~2~ |
| Authors of publication | Fichtel, K.; Behrens, U. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 4 |
| Pages of publication | 609 - 610 |
| a | 15.7141 ± 0.0005 Å |
| b | 12.8573 ± 0.0004 Å |
| c | 15.7388 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3179.88 ± 0.17 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0257 |
| Residual factor for significantly intense reflections | 0.0195 |
| Weighted residual factors for significantly intense reflections | 0.0562 |
| Weighted residual factors for all reflections included in the refinement | 0.0578 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176728 (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 8. |
8101880.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 {}' |
8101880.cif |
| 107934 | 2014-03-24 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101880.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101880.cif |
| 12619 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101880 via cif-deposit CGI script. |
8101880.cif |
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Users of the data should acknowledge the original authors of the
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