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Information card for entry 4301076
Preview
| Coordinates | 4301076.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Ti4L6 cluster |
|---|---|
| Formula | C179.75 H96 Co2.5 N16 O56.5 Ti4 |
| Calculated formula | C179.6 H96 Co4 N15.99 O52.6 Ti4 |
| Title of publication | Structural Consequences of Anionic Host-Cationic Guest Interactions in a Supramolecular Assembly |
| Authors of publication | Michael D. Pluth; Darren W. Johnson; Géza Szigethy; Anna V. Davis; Simon J. Teat; Allen G. Oliver; Robert G. Bergman; Kenneth N. Raymond |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2009 |
| Journal volume | 48 |
| Pages of publication | 111 - 120 |
| a | 20.5378 ± 0.0007 Å |
| b | 20.5378 ± 0.0007 Å |
| c | 169.966 ± 0.011 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 62087 ± 5 Å3 |
| Cell temperature | 178 ± 2 K |
| Ambient diffraction temperature | 178 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 167 |
| Hermann-Mauguin space group symbol | R -3 c :H |
| Hall space group symbol | -R 3 2"c |
| Residual factor for all reflections | 0.1923 |
| Residual factor for significantly intense reflections | 0.1569 |
| Weighted residual factors for significantly intense reflections | 0.4246 |
| Weighted residual factors for all reflections included in the refinement | 0.4484 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.836 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4301076.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
4301076.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4301076.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4301076.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' ) & |
4301076.cif |
| 1054 | 2010-03-28 | cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing. |
4301076.cif |
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