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Information card for entry 4313633
Preview
| Coordinates | 4313633.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H22 Cl2 N2 Pd S |
|---|---|
| Calculated formula | C12 H22 Cl2 N2 Pd S |
| SMILES | [Pd]1(Cl)(Cl)[n]2[nH]c(cc2C[S]1C(C)(C)C)C(C)(C)C |
| Title of publication | Substituent Control of Hydrogen Bonding in Palladium(II)-Pyrazole Complexes |
| Authors of publication | Douglas B. Grotjahn; Sang Van; David Combs; Daniel A. Lev; Christian Schneider; Christopher D. Incarvito; Kim-Chung Lam; Gene Rossi; Arnold L. Rheingold; Marc Rideout; Christoph Meyer; Genaro Hernandez; Lupe Mejorado |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2003 |
| Journal volume | 42 |
| Pages of publication | 3347 - 3355 |
| a | 12.17 ± 0.0009 Å |
| b | 22.2275 ± 0.0017 Å |
| c | 12.7895 ± 0.001 Å |
| α | 90° |
| β | 90.055 ± 0.001° |
| γ | 90° |
| Cell volume | 3459.7 ± 0.5 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 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 | 0.0436 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0803 |
| Weighted residual factors for all reflections included in the refinement | 0.0895 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.165 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179198 (current) | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/36. |
4313633.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4313633.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4313633.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
4313633.cif |
| 6702 | 2011-01-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4313633 via cif-deposit CGI script. |
4313633.cif |
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