Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7031725
Preview
| Coordinates | 7031725.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H27 Cl F6 Ir N4 O P |
|---|---|
| Calculated formula | C30 H27 Cl F6 Ir N4 O P |
| SMILES | [Ir]123(Cl)([n]4c(c5c3cccc5)cc(cc4)C)[n]3ccccc3c3[n]1c(ccc3)c1[n]2cccc1.O=C(C)C.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Mono- and bimetallic Ir(iii) based catalysts for the homogeneous photocatalytic reduction of CO2 under visible light irradiation. New insights into catalyst deactivation. |
| Authors of publication | Reithmeier, Richard O.; Meister, Simon; Rieger, Bernhard; Siebel, Armin; Tschurl, Martin; Heiz, Ulrich; Herdtweck, Eberhardt |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 35 |
| Pages of publication | 13259 - 13269 |
| a | 8.4917 ± 0.0002 Å |
| b | 27.4235 ± 0.0007 Å |
| c | 13.0479 ± 0.0003 Å |
| α | 90° |
| β | 100.888 ± 0.001° |
| γ | 90° |
| Cell volume | 2983.8 ± 0.12 Å3 |
| Cell temperature | 123 ± 1 K |
| Ambient diffraction temperature | 123 ± 1 K |
| Number of distinct elements | 8 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0241 |
| Residual factor for significantly intense reflections | 0.0204 |
| Weighted residual factors for significantly intense reflections | 0.0446 |
| Weighted residual factors for all reflections included in the refinement | 0.0458 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.137 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180023 (current) | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/17. |
7031725.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' |
7031725.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 {}' |
7031725.cif |
| 123438 | 2014-09-08 | cif/ Updating files of 7031725 Original log message: Adding full bibliography for 7031725.cif. |
7031725.cif |
| 120670 | 2014-07-23 | cif/ Adding structures of 7031725 via cif-deposit CGI script. |
7031725.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.