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Information card for entry 4308487
Preview
| Coordinates | 4308487.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C90 H126 N6 Na4 O18 S24 U2 |
|---|---|
| Calculated formula | C90 H126 N6 Na4 O18 S24 U2 |
| SMILES | [U]123(SC4=C(S1)SCCS4)(SC1=C(S2)SCCS1)SC1=C(S3)SCCS1.[n]1(ccccc1)[Na]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)[n]1ccccc1.[Na+].[U]123(SC4=C(S1)SCCS4)(SC1=C(S2)SCCS1)SC1=C(S3)SCCS1.[n]1(ccccc1)[Na]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)[n]1ccccc1.[n]1(ccccc1)[Na]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)[n]1ccccc1 |
| Title of publication | Homoleptic Tris(dithiolene) and Tetrakis(dithiolene) Complexes of Uranium(IV) |
| Authors of publication | Mathieu Roger; Thérèse Arliguie; Pierre Thuéry; Marc Fourmigué; Michel Ephritikhine |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 594 - 600 |
| a | 10.4359 ± 0.0005 Å |
| b | 16.2555 ± 0.0008 Å |
| c | 18.9962 ± 0.001 Å |
| α | 101.53 ± 0.004° |
| β | 104.101 ± 0.005° |
| γ | 102.537 ± 0.004° |
| Cell volume | 2940.2 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1229 |
| Residual factor for significantly intense reflections | 0.0675 |
| Weighted residual factors for significantly intense reflections | 0.1367 |
| Weighted residual factors for all reflections included in the refinement | 0.1604 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179122 (current) | 2016-03-22 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/84. |
4308487.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" |
4308487.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4308487.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4308487.cif |
| 31985 | 2012-01-04 | cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'. |
4308487.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4308487.cif |
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Users of the data should acknowledge the original authors of the
structural data.