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Information card for entry 1517967
Preview
| Coordinates | 1517967.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | NiCl4(PPh2(THF)2)2 |
|---|---|
| Formula | C40 H48 Cl4 Ni O4 P2 |
| Calculated formula | C40 H48 Cl4 Ni O4 P2 |
| SMILES | c1(ccccc1)[P+](c1ccccc1)([C@H]1CCCO1)[C@H]1OCCC1.c1(ccccc1)[P+](c1ccccc1)([C@H]1CCCO1)[C@@H]1CCCO1.[Cl-][Ni](Cl)(Cl)[Cl-] |
| Title of publication | Tandem redox mediator/Ni(ii) trihalide complex photocycle for hydrogen evolution from HCl |
| Authors of publication | Hwang, Seung Jun; Powers, David C.; Maher, Andrew G.; Nocera, Daniel G. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 2 |
| Pages of publication | 917 |
| a | 10.1261 ± 0.0008 Å |
| b | 23.4579 ± 0.0018 Å |
| c | 17.8192 ± 0.0014 Å |
| α | 90° |
| β | 106.355 ± 0.0012° |
| γ | 90° |
| Cell volume | 4061.4 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0789 |
| Residual factor for significantly intense reflections | 0.0593 |
| Weighted residual factors for significantly intense reflections | 0.1234 |
| Weighted residual factors for all reflections included in the refinement | 0.1315 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1517967.cif |
| 176729 | 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. |
1517967.cif |
| 130959 | 2015-02-04 | cif/ Updating files of 1517964, 1517965, 1517966, 1517967 Original log message: Adding full bibliography for 1517964--1517967.cif. |
1517967.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 {}' |
1517967.cif |
| 125124 | 2014-10-09 | cif/ Adding structures of 1517964, 1517965, 1517966, 1517967 via cif-deposit CGI script. |
1517967.cif |
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Users of the data should acknowledge the original authors of the
structural data.