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Information card for entry 4335166
Preview
| Coordinates | 4335166.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C60 H60 B2 F8 N20 Ni |
|---|---|
| Calculated formula | C60 H60 B2 F8 N20 Ni |
| SMILES | [B](F)(F)(F)[F-].[N]12([Ni]34([N](Cc5cn(Cc6ccccc6)n[n]35)(Cc3cn(Cc5ccccc5)n[n]43)Cc3cn(Cc4ccccc4)nn3)([n]3c(C1)cn(Cc1ccccc1)n3)[n]1c(C2)cn(Cc2ccccc2)n1)Cc1cn(Cc2ccccc2)nn1.[B](F)(F)(F)[F-] |
| Title of publication | Electronic Structures of Octahedral Ni(II) Complexes with "Click" Derived Triazole Ligands: A Combined Structural, Magnetometric, Spectroscopic, and Theoretical Study |
| Authors of publication | David Schweinfurth; J. Krzystek; Igor Schapiro; Serhiy Demeshko; Johannes Klein; Joshua Telser; Andrew Ozarowski; Cheng-Yong Su; Franc Meyer; Mihail Atanasov; Frank Neese; Biprajit Sarkar |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2013 |
| Journal volume | 52 |
| Pages of publication | 6880 - 6892 |
| a | 10.1706 ± 0.0014 Å |
| b | 11.408 ± 0.003 Å |
| c | 13.979 ± 0.003 Å |
| α | 93.789 ± 0.017° |
| β | 105.242 ± 0.013° |
| γ | 94.67 ± 0.014° |
| Cell volume | 1553.2 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0543 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.0986 |
| Weighted residual factors for all reflections included in the refinement | 0.1032 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.863 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179454 (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 4/33/51. |
4335166.cif |
| 101073 | 2014-02-10 | cif/ Adding structures of 4335166 via cif-deposit CGI script. |
4335166.cif |
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Users of the data should acknowledge the original authors of the
structural data.