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Information card for entry 4510497
Preview
| Coordinates | 4510497.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H16 Ba2 O14 |
|---|---|
| Calculated formula | C8 H16 Ba2 O14 |
| SMILES | C([O-])([C@H]1[C@H]([C@H](C(=O)[O-])[C@@H]1C(=O)[O-])C(=O)[O-])=O.[Ba+2].O.O.O.O.O.O.[Ba+2] |
| Title of publication | Solid-State Reactivity of Supramolecular Isomers: A Study of thes-Block Coordination Polymers |
| Authors of publication | Chanthapally, Anjana; Quah, Hong Sheng; Vittal, Jagadese J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 5 |
| Pages of publication | 2605 |
| a | 6.419 ± 0.0005 Å |
| b | 7.9361 ± 0.0006 Å |
| c | 8.911 ± 0.0007 Å |
| α | 103.757 ± 0.001° |
| β | 104.137 ± 0.001° |
| γ | 106.945 ± 0.001° |
| Cell volume | 397.04 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0157 |
| Residual factor for significantly intense reflections | 0.0156 |
| Weighted residual factors for significantly intense reflections | 0.043 |
| Weighted residual factors for all reflections included in the refinement | 0.0431 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179651 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/04. |
4510497.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 {}' |
4510497.cif |
| 115656 | 2014-06-05 | cif/ Updating files of 4510494, 4510495, 4510496, 4510497, 4510498 Original log message: Adding full bibliography for 4510494--4510498.cif. |
4510497.cif |
| 111594 | 2014-04-25 | cif/ Adding structures of 4510494, 4510495, 4510496, 4510497, 4510498 via cif-deposit CGI script. |
4510497.cif |
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Users of the data should acknowledge the original authors of the
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