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Information card for entry 2243550
Preview
| Coordinates | 2243550.cif |
|---|---|
| Structure factors | 2243550.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[1,3-bis(2,6-dimethylphenyl)imidazolium] di-μ-chlorido-tetrachloridooctakis(μ-3,5-dimethylpyrazolato)hexa-μ~3~-hydroxido-nonacopper(II) chloroform disolvate |
|---|---|
| Formula | C80 H106 Cl12 Cu9 N20 O6 |
| Calculated formula | C80 H106 Cl12 Cu9 N20 O6 |
| SMILES | c1n(cc[n+]1c1c(cccc1C)C)c1c(C)cccc1C.n12c(C)cc(C)[n]2[Cu]2([O]3[Cu]41([n]1n(c(C)cc1C)[Cu]156[O]4[Cu]47[O]8[Cu]9%10(n%11[n](c(cc%11C)C)[Cu]38(n3[n]2c(cc3C)C)[Cl]%10)n2[n](c(cc2C)C)[Cu]2(n3c(C)cc(C)[n]3[Cu]3([n]8n(c(C)cc8C)[Cu]([n]8n1c(C)cc8C)([O]54)([O]23)[Cl]6)Cl)([O]79)Cl)Cl)Cl.C(Cl)(Cl)Cl.c1n(cc[n+]1c1c(cccc1C)C)c1c(cccc1C)C.C(Cl)(Cl)Cl |
| Title of publication | Formation of a nonanuclear copper(II) cluster with 3,5-dimethylpyrazolate starting from an NHC complex of copper(I) chloride |
| Authors of publication | Dodds, Christopher A.; Kennedy, Alan R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 9 |
| Pages of publication | 1486 - 1490 |
| a | 12.9974 ± 0.0009 Å |
| b | 13.9305 ± 0.001 Å |
| c | 14.7162 ± 0.001 Å |
| α | 106.143 ± 0.003° |
| β | 93.254 ± 0.002° |
| γ | 99.819 ± 0.002° |
| Cell volume | 2506.6 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0541 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.1305 |
| Weighted residual factors for all reflections included in the refinement | 0.1372 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 255589 (current) | 2020-08-23 | cif/ hkl/ Adding structures of 2243550 via cif-deposit CGI script. |
2243550.cif 2243550.hkl |
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