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Information card for entry 4333321
Preview
| Coordinates | 4333321.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H43 Cl Cu3 F27 Gd N4 O12 |
|---|---|
| Calculated formula | C42 H43 Cl Cu3 F27 Gd N4 O12 |
| SMILES | [Gd]1234567([O]89[Cu]%10%11%12([N](CC[O]1%11[Cu]1%11%13[Cl]%10[Cu]%108(OC(=CC(=[N]%10CC9)C)C(F)(F)F)([O]21CC[N]%11=C(C)C=C(O%13)C(F)(F)F)[O]3C(=CC(=[O]4)C(F)(F)F)C(F)(F)F)=C(C=C([O]%12)C(F)(F)F)C)[O]6C(=CC(=[O]5)C(F)(F)F)C(F)(F)F)OC(=CC(=[O]7)C(F)(F)F)C(F)(F)F.[NH+](CC)(CC)CC |
| Title of publication | Cubane variations: syntheses, structures, and magnetic property analyses of lanthanide(III)-copper(II) architectures with controlled nuclearities. |
| Authors of publication | Aronica, Christophe; Chastanet, Guillaume; Pilet, Guillaume; Le Guennic, Boris; Robert, Vincent; Wernsdorfer, Wolfgang; Luneau, Dominique |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Journal issue | 15 |
| Pages of publication | 6108 - 6119 |
| a | 13.0969 ± 0.0002 Å |
| b | 15.3158 ± 0.0003 Å |
| c | 15.6664 ± 0.0003 Å |
| α | 77.997 ± 0.001° |
| β | 89.331 ± 0.001° |
| γ | 82.752 ± 0.001° |
| Cell volume | 3048.9 ± 0.1 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0502 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for all reflections | 0.0539 |
| Weighted residual factors for significantly intense reflections | 0.0452 |
| Weighted residual factors for all reflections included in the refinement | 0.0452 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0759 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4333321.cif |
| 116736 | 2014-06-13 | cif/ Updating files of 4333320, 4333321, 4333322, 4333323 Original log message: Adding full bibliography for 4333320--4333323.cif. |
4333321.cif |
| 98929 | 2014-01-30 | cif/ Adding structures of 4333321 via cif-deposit CGI script. |
4333321.cif |
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Users of the data should acknowledge the original authors of the
structural data.