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Information card for entry 7020917
Preview
| Coordinates | 7020917.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H38 N6 O4 P2 Pd S4 |
|---|---|
| Calculated formula | C24 H38 N6 O4 P2 Pd S4 |
| SMILES | [Pd]12(SC(=NP(OC(C)C)(OC(C)C)=[S]1)Nc1ccccn1)[S]=P(N=C(Nc1ccccn1)S2)(OC(C)C)OC(C)C |
| Title of publication | First paramagnetic Pd(II) complex with a PdN4S2 coordination core. |
| Authors of publication | Safin, Damir A.; Babashkina, Maria G.; Garcia, Yann |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2013 |
| Journal volume | 42 |
| Journal issue | 4 |
| Pages of publication | 902 - 905 |
| a | 7.9596 ± 0.0012 Å |
| b | 10.4276 ± 0.0015 Å |
| c | 11.7207 ± 0.0018 Å |
| α | 112.87 ± 0.009° |
| β | 94.83 ± 0.009° |
| γ | 107.321 ± 0.006° |
| Cell volume | 833.3 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0581 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0641 |
| Weighted residual factors for all reflections included in the refinement | 0.0709 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179914 (current) | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/09. |
7020917.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' |
7020917.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7020917.cif |
| 73715 | 2013-02-21 | cif/ Adding structures of 7020917 via cif-deposit CGI script. |
7020917.cif |
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