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Information card for entry 4507945
Preview
| Coordinates | 4507945.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C72 H72 B Cu3 N18 O45 W12 |
|---|---|
| Calculated formula | C72 H60 B Cu3 N18 O40 W12 |
| SMILES | c1cc2c3cccc[n]3[Cu]34[n]2n1Cc1ccc(cc1)Cn1ccc2[n]1[Cu]1([n]5c2cccc5)[n]2c(ccn2Cc2ccc(cc2)Cn2ccc5[n]2[Cu]2([n]6c(ccn6Cc6ccc(cc6)Cn6ccc([n]36)c3[n]4cccc3)c3cccc[n]23)[n]2c5cccc2)c2cccc[n]12.O1[W]234(=O)O[W]567([O]82[B]29[O]%10[W]%11%12(O[W]%13%14%10(O[W]%10(=O)(O[W]%15%16(O[W]%17(O5)(O[W]5%18([O]2[W]1(O5)(O[W](=O)(O%10)(O%18)O%15)(O%11)=O)(=O)O7)([O]9[W](O%17)(=O)(O%14)(O[W]8(O6)(O%13)(=O)O4)O%16)=O)=O)O%12)=O)(=O)O3)=O |
| Title of publication | Polyoxometalate-Induced New Self-Assemblies Based on Copper Ions and Bichelate-Bridging Ligands |
| Authors of publication | Wang, Xin; Zhang, Mao-Mao; Hao, Xiu-Li; Wang, Yong-Hui; Wei, Ying; Liang, Fu-Shun; Xu, Li-Jie; Li, Yang-Guang |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 8 |
| Pages of publication | 3454 |
| a | 21.6328 ± 0.0009 Å |
| b | 21.6328 ± 0.0009 Å |
| c | 21.6328 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 10123.7 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 198 |
| Hermann-Mauguin space group symbol | P 21 3 |
| Hall space group symbol | P 2ac 2ab 3 |
| Residual factor for all reflections | 0.0565 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.0795 |
| Weighted residual factors for all reflections included in the refinement | 0.0844 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.953 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179615 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/79. |
4507945.cif |
| 87763 | 2013-08-27 | cif/ Adding structures of 4507945 via cif-deposit CGI script. |
4507945.cif |
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Users of the data should acknowledge the original authors of the
structural data.