Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1507943
Preview
| Coordinates | 1507943.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H60 N2 O4 P2 Ru |
|---|---|
| Calculated formula | C30 H60 N2 O4 P2 Ru |
| SMILES | [Ru]12([P](CCN2CC[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(N=C=O)C#[O].O1CCCC1.O1CCCC1 |
| Title of publication | Ammonia formation by metal-ligand cooperative hydrogenolysis of a nitrido ligand. |
| Authors of publication | Askevold, Bjorn; Nieto, Jorge Torres; Tussupbayev, Samat; Diefenbach, Martin; Herdtweck, Eberhardt; Holthausen, Max C.; Schneider, Sven |
| Journal of publication | Nature chemistry |
| Year of publication | 2011 |
| Journal volume | 3 |
| Journal issue | 7 |
| Pages of publication | 532 - 537 |
| a | 8.4996 ± 0.0003 Å |
| b | 21.0038 ± 0.0007 Å |
| c | 19.3021 ± 0.0007 Å |
| α | 90° |
| β | 90.1511 ± 0.0017° |
| γ | 90° |
| Cell volume | 3445.9 ± 0.2 Å3 |
| Cell temperature | 123 ± 1 K |
| Ambient diffraction temperature | 123 ± 1 K |
| Number of distinct elements | 6 |
| 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 | 0.0317 |
| Residual factor for significantly intense reflections | 0.0282 |
| Weighted residual factors for significantly intense reflections | 0.0697 |
| Weighted residual factors for all reflections included in the refinement | 0.0719 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (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 1. |
1507943.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
1507943.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 {}' |
1507943.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507943.cif |
| 62489 | 2012-07-09 | cif/ Adding structures of 1507943 via cif-deposit CGI script. |
1507943.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.