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Information card for entry 4338336
Preview
| Coordinates | 4338336.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C60 H44 Cl4 Cu4 N12 O32 W10 |
|---|---|
| Calculated formula | C60 H44 Cl4 Cu4 N12 O32 W10 |
| SMILES | c12cccc3[n]2[Cu]([n]2c1cccc2)([n]1c3cccc1)([Cl][Cu]12([n]3c(cccc3c3[n]1cccc3)c1[n]2cccc1)Cl)[O]=[W]1234O[W]567(O[W]89(O2)([O]245[W]4(O[W]2(O3)(=O)(O[W]235(=O)O[W]%10%11(O4)(=O)O[W]4%12(O6)(O[W]6(O8)(=O)(O2)O[W](O3)(O%10)(=[O][Cu]23([n]8c(cccc8c8[n]3cccc8)c3cccc[n]23)[Cl][Cu]23([n]8c(cccc8c8[n]3cccc8)c3[n]2cccc3)Cl)(O4)[O]5%11%126)=O)O9)(O1)(=O)O7)=O)=O |
| Title of publication | Symmetry Breaking of α-[H2W12O40](6-) Depends on the Transformation of Isopolyoxotungstates. |
| Authors of publication | Chi, Ying-Nan; Shen, Pan-Pan; Cui, Feng-Yun; Lin, Zheng-Guo; Chen, Shi-Lu; Hu, Chang-Wen |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 10 |
| Pages of publication | 5029 - 5036 |
| a | 10.648 ± 0.001 Å |
| b | 12.2469 ± 0.0011 Å |
| c | 15.3821 ± 0.0014 Å |
| α | 84.306 ± 0.002° |
| β | 72.731 ± 0.001° |
| γ | 77.757 ± 0.001° |
| Cell volume | 1870.5 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0724 |
| Residual factor for significantly intense reflections | 0.0481 |
| Weighted residual factors for significantly intense reflections | 0.1688 |
| Weighted residual factors for all reflections included in the refinement | 0.2625 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179486 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/83. |
4338336.cif |
| 115685 | 2014-06-05 | cif/ Updating files of 4338332, 4338333, 4338334, 4338335, 4338336 Original log message: Adding full bibliography for 4338332--4338336.cif. |
4338336.cif |
| 113021 | 2014-05-08 | cif/ Adding structures of 4338332, 4338333, 4338334, 4338335, 4338336 via cif-deposit CGI script. |
4338336.cif |
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Users of the data should acknowledge the original authors of the
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