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Information card for entry 4312331
Preview
| Coordinates | 4312331.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H44 F12 N8 Ni P2 |
|---|---|
| Calculated formula | C32 H44 F12 N8 Ni P2 |
| SMILES | [Ni]123[N]4=C/C(C(=[N]1CCC[N]2=C(/C(C=[N]3CCC4)=C(\NCCc1ncccc1)C)C)C)=C(/NCCc1ncccc1)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Nickel(II) Cyclidenes with Appended Ethylpyridine Receptor Centers as Molecular Tweezers for Dicarboxylic Acids |
| Authors of publication | Jeremy S. Disch; Richard J. Staples; Thomas E. Concolino; Terry E. Haas; Elena V. Rybak-Akimova |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2003 |
| Journal volume | 42 |
| Pages of publication | 6749 - 6763 |
| a | 10.41 ± 0.002 Å |
| b | 17.41 ± 0.004 Å |
| c | 21.691 ± 0.005 Å |
| α | 101.281 ± 0.004° |
| β | 94.274 ± 0.005° |
| γ | 90.852 ± 0.005° |
| Cell volume | 3842.8 ± 1.5 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 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 | 0.1039 |
| Residual factor for significantly intense reflections | 0.0801 |
| Weighted residual factors for significantly intense reflections | 0.2434 |
| Weighted residual factors for all reflections included in the refinement | 0.2636 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179162 (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 4/31/23. |
4312331.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4312331.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4312331.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' ) & |
4312331.cif |
| 5344 | 2011-01-04 | ../uploads/cif-deposit/cod/cif Adding structures of 4312331 via cif-deposit CGI script. |
4312331.cif |
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