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Information card for entry 4305274
Preview
| Coordinates | 4305274.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H40 Cu3 F6 N4 O8 |
|---|---|
| Calculated formula | C42 H40 Cu3 F6 N4 O8 |
| SMILES | [N]12CCC[N]3[Cu]452[O](c2c(C=1C)cccc2)[Cu]12([O]=C(C(F)(F)F)O[Cu]678[N](=C(c9c(cccc9)[O]18)C)CCC[N]6=C(c1c([O]27)cccc1)C)(OC(C(F)(F)F)=[O]5)[O]4c1ccccc1C=3C |
| Title of publication | Synthesis of Two New Linear Trinuclear CuII Complexes: Mechanism of Magnetic Coupling through Hybrid B3LYP Functional and CShM Studies |
| Authors of publication | Santarupa Thakurta; Joy Chakraborty; Georgina Rosair; Javier Tercero; M. Salah El Fallah; Eugenio Garribba; Samiran Mitra |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2008 |
| Journal volume | 47 |
| Pages of publication | 6227 - 6235 |
| a | 12.4695 ± 0.0012 Å |
| b | 10.6836 ± 0.0009 Å |
| c | 14.9603 ± 0.0013 Å |
| α | 90° |
| β | 97.393 ± 0.005° |
| γ | 90° |
| Cell volume | 1976.4 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0909 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.0842 |
| Weighted residual factors for all reflections included in the refinement | 0.102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179090 (current) | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/52. |
4305274.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4305274.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4305274.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
4305274.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
4305274.cif |
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