Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242702
Preview
| Coordinates | 2242702.cif |
|---|---|
| Structure factors | 2242702.hkl |
| Original IUCr paper | HTML |
| Common name | bis(dppe))nickel(II) bis(triflate) |
|---|---|
| Chemical name | Bis[1,2-bis(diphenylphosphanyl)ethane]nickel(II) bis(trifluoromethanesulfonate) |
| Formula | C54 H48 F6 Ni O6 P4 S2 |
| Calculated formula | C54 H48 F6 Ni O6 P4 S2 |
| Title of publication | Crystal structure at 100K of bis[1,2-bis(diphenylphosphanyl)ethane]nickel(II) bis(trifluoromethanesulfonate): a possible negative thermal expansion molecular material |
| Authors of publication | Cano-Benítez, Cristian A.; Metta-Magaña, Alejandro J.; Duarte-Ruiz, Álvaro |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 11 |
| Pages of publication | 1678 - 1681 |
| a | 11.0462 ± 0.0004 Å |
| b | 16.1813 ± 0.0006 Å |
| c | 14.3914 ± 0.0005 Å |
| α | 90° |
| β | 98.143 ± 0.001° |
| γ | 90° |
| Cell volume | 2546.41 ± 0.16 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 | 0.0538 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.0886 |
| Weighted residual factors for all reflections included in the refinement | 0.0989 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211745 (current) | 2018-11-01 | cif/ hkl/ Adding structures of 2242702 via cif-deposit CGI script. |
2242702.cif 2242702.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.