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Information card for entry 2020548
Preview
| Coordinates | 2020548.cif |
|---|---|
| Structure factors | 2020548.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaquahexakis(μ-4-chloropyrazolato-κ^2^<i>N</i>:<i>N</i>')bis(<i>N</i>,<i>N</i>-dimethylformamide)di-μ~3~-hydroxido-bis(μ~4~-sulfato-κ^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>'')hexacopper(II) <i>N</i>,<i>N</i>-dimethylformamide tetrasolvate dihydrate |
|---|---|
| Formula | C36 H64 Cl6 Cu6 N18 O20 S2 |
| Calculated formula | C36 H64 Cl6 Cu6 N18 O20 S2 |
| SMILES | c1c(cn2[n]1[Cu]13([O]4[Cu]56(n7[n]([Cu]24([OH2])[O]=S([O]5[Cu]245n8cc(c[n]8[Cu]89(n%10cc(c[n]%10[Cu](n%10cc(c[n]2%10)Cl)([O]48)([O]=S([O]56)(=O)O9)[O]=CN(C)C)Cl)[OH2])Cl)(=O)O1)cc(c7)Cl)[n]1cc(cn31)Cl)[O]=CN(C)C)Cl.O=CN(C)C.O=CN(C)C.O.N(C=O)(C)C.N(C=O)(C)C.O |
| Title of publication | Sulfate-bridged dimeric trinuclear copper(II)‒pyrazolate complex with three different terminal ligands |
| Authors of publication | Mezei, Gellert |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 8 |
| Pages of publication | 1064 |
| a | 12.7038 ± 0.0001 Å |
| b | 16.5265 ± 0.0002 Å |
| c | 16.683 ± 0.0002 Å |
| α | 90° |
| β | 109.774 ± 0.001° |
| γ | 90° |
| Cell volume | 3296.05 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0595 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.0672 |
| Weighted residual factors for all reflections included in the refinement | 0.0751 |
| 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 | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 184289 (current) | 2016-07-08 | cif/ hkl/ Adding structures of 2020548 via cif-deposit CGI script. |
2020548.cif 2020548.hkl |
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