Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4085056
Preview
| Coordinates | 4085056.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H70 B5 F15 Zr3 |
|---|---|
| Calculated formula | C52 H70 B5 F15 Zr3 |
| SMILES | [Zr]12345678([H][Zr]9%10%11%12%13%14([H][Zr]%15%16%17%18%19%20%21([H][BH]([H]1)[CH]49%17)([H][B]([H]%15)([H]%16)C)[c]1([c]%18([c]%19([c]%20([c]%211C)C)C)C)C)([H][BH]([H]%10)C)[c]1([c]%14([c]%11([c]%12([c]%131C)C)C)C)C)([H][B]([H]2)([H]3)C)[c]1([c]5([c]8([c]7([c]61C)C)C)C)C.[BH](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F |
| Title of publication | Trinuclear Zirconium Polyhydride ({Cp*Zr(BH3CH3)}(μ-H)2{Cp*Zr(BH3CH3)}(μ-H){Cp*Zr(BH3CH3)})(μ-κ2C,H:κ1C:κ2C,H-CHBH3) and Its Derivatives: Compounds Containing a Pentacoordinated Carbon Atom |
| Authors of publication | Liu, Fu-Chen; Chen, Heng-Guang; Lee, Gene-Hsiang |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 1 |
| Pages of publication | 42 |
| a | 10.4966 ± 0.0009 Å |
| b | 11.5916 ± 0.001 Å |
| c | 13.3351 ± 0.0012 Å |
| α | 71.117 ± 0.002° |
| β | 87.091 ± 0.002° |
| γ | 67.502 ± 0.002° |
| Cell volume | 1413.4 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0338 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0674 |
| Weighted residual factors for all reflections included in the refinement | 0.0685 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178739 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/50. |
4085056.cif |
| 130811 | 2015-02-04 | cif/ Updating files of 4085054, 4085055, 4085056, 4085057, 4085058 Original log message: Adding full bibliography for 4085054--4085058.cif. |
4085056.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 {}' |
4085056.cif |
| 128975 | 2014-12-21 | cif/ Adding structures of 4085054, 4085055, 4085056, 4085057, 4085058 via cif-deposit CGI script. |
4085056.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.