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Information card for entry 4312786
Preview
| Coordinates | 4312786.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H39 Cl6 N11 O6 Zn2 |
|---|---|
| Calculated formula | C17 H27 Cl6 N11 O4 Zn2 |
| SMILES | [Zn]12(Cl)(Cl)[n]3c(nccc3c3[n]1c(ccc3)c1[n]2c(ncc1)CNC(=[NH2+])N)CNC(=[NH2+])N.[Zn](Cl)(Cl)([Cl-])[Cl-].O.O.O.O |
| Title of publication | 2,6-Di(pyrimidin-4-yl)pyridine Ligands with Nitrogen-Containing Auxiliaries: The Formation of Functionalized Molecular Clefts upon Metal Coordination |
| Authors of publication | J. Frantz Folmer-Andersen; Hassan Aït-Haddou; Vincent M. Lynch; Eric V. Anslyn |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2003 |
| Journal volume | 42 |
| Pages of publication | 8674 - 8681 |
| a | 8.5015 ± 0.0002 Å |
| b | 14.0357 ± 0.0003 Å |
| c | 16.3775 ± 0.0004 Å |
| α | 87.483 ± 0.001° |
| β | 75.666 ± 0.001° |
| γ | 89.428 ± 0.001° |
| Cell volume | 1891.57 ± 0.08 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0447 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0954 |
| Weighted residual factors for all reflections included in the refinement | 0.0996 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179166 (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 4/31/27. |
4312786.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4312786.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4312786.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' ) & |
4312786.cif |
| 5849 | 2011-01-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4312786 via cif-deposit CGI script. |
4312786.cif |
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