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Information card for entry 7019884
Preview
| Coordinates | 7019884.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C48 H80 B Cl O2 Sc2 |
|---|---|
| Calculated formula | C48 H80 B Cl O2 Sc2 |
| Title of publication | Scandium and yttrium metallocene borohydride complexes: comparisons of (BH(4))(1-)vs. (BPh(4))(1-) coordination and reactivity. |
| Authors of publication | Demir, Selvan; Siladke, Nathan A.; Ziller, Joseph W.; Evans, William J. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 32 |
| Pages of publication | 9659 - 9666 |
| a | 8.4949 ± 0.0004 Å |
| b | 16.6454 ± 0.0008 Å |
| c | 17.7827 ± 0.0008 Å |
| α | 63.7179 ± 0.0005° |
| β | 87.6483 ± 0.0005° |
| γ | 87.2937 ± 0.0006° |
| Cell volume | 2251.47 ± 0.18 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.043 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.1031 |
| Weighted residual factors for all reflections included in the refinement | 0.1053 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7019884.cif |
| 211332 | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
7019884.cif |
| 179902 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/98. |
7019884.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 {}' |
7019884.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7019884.cif |
| 64338 | 2012-08-12 | cif/ Adding structures of 7019880, 7019881, 7019882, 7019883, 7019884, 7019885, 7019886 via cif-deposit CGI script. |
7019884.cif |
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Users of the data should acknowledge the original authors of the
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