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Information card for entry 4072460
Preview
| Coordinates | 4072460.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H62 Cl2 Zr |
|---|---|
| Calculated formula | C52 H62 Cl2 Zr |
| SMILES | [Zr]123456789([c]%10([c]%111[c]2(cc1c(c%11)C(CCC1(C)C)(C)C)[c]13[c]4%10cc2c(c1)C(CCC2(C)C)(C)C)C(C)(C)[c]15[cH]6[cH]7[cH]8[cH]91)(Cc1ccccc1)Cc1ccccc1.ClCCl |
| Title of publication | Diffuse Diffraction from Parallel/Antiparallel Metallocene Pillars |
| Authors of publication | Irwin, Levi J.; Zeits, Paul D.; Reibenspies, Joseph H.; Miller, Stephen A. |
| Journal of publication | Organometallics |
| Year of publication | 2007 |
| Journal volume | 26 |
| Journal issue | 5 |
| Pages of publication | 1129 |
| a | 16.6127 ± 0.0015 Å |
| b | 11.2422 ± 0.001 Å |
| c | 23.855 ± 0.002 Å |
| α | 90° |
| β | 105.807 ± 0.002° |
| γ | 90° |
| Cell volume | 4286.8 ± 0.7 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0671 |
| Residual factor for significantly intense reflections | 0.0554 |
| Weighted residual factors for significantly intense reflections | 0.1331 |
| Weighted residual factors for all reflections included in the refinement | 0.1443 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178613 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/24. |
4072460.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 {}' |
4072460.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4072460.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4072460.cif |
| 45828 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4072460 via cif-deposit CGI script. |
4072460.cif |
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Users of the data should acknowledge the original authors of the
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