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Information card for entry 4314869
Preview
| Coordinates | 4314869.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H16 Cl2 N2 Pd2 |
|---|---|
| Calculated formula | C22 H16 Cl2 N2 Pd2 |
| SMILES | [Pd]12(c3c(c4[n]2cccc4)cccc3)[Cl][Pd]2(c3c(c4[n]2cccc4)cccc3)[Cl]1 |
| Title of publication | Electronic Structures of PdII Dimers |
| Authors of publication | John E. Bercaw; Alec C. Durrell; Harry B. Gray; Jennifer C. Green; Nilay Hazari; Jay A. Labinger; Jay R. Winkler |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 1801 - 1810 |
| a | 9.3288 ± 0.0004 Å |
| b | 19.4207 ± 0.0008 Å |
| c | 10.8265 ± 0.0005 Å |
| α | 90° |
| β | 104.868 ± 0.002° |
| γ | 90° |
| Cell volume | 1895.79 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0278 |
| Residual factor for significantly intense reflections | 0.0214 |
| Weighted residual factors for significantly intense reflections | 0.0407 |
| Weighted residual factors for all reflections included in the refinement | 0.0411 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.217 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4314869.cif |
| 179228 | 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 4/31/48. |
4314869.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4314869.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4314869.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' ) & |
4314869.cif |
| 8012 | 2011-02-03 | ../uploads/cif-deposit/cod/cif Adding structures of 4314869 via cif-deposit CGI script. |
4314869.cif |
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Users of the data should acknowledge the original authors of the
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