Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4102393
Preview
| Coordinates | 4102393.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H46 Cl2 Ni2 P2 |
|---|---|
| Calculated formula | C36 H46 Cl2 Ni2 P2 |
| SMILES | [Ni]12345[Ni]67([Cl]1)([Cl]2)[P](c1c([C]26C=C[C]4(c4c([P]3(C(C)C)C(C)C)cccc4)=[CH]5[CH]7=2)cccc1)(C(C)C)C(C)C.c1ccccc1 |
| Title of publication | Synthesis and C-C Coupling Reactivity of a Dinuclear NiI-NiI Complex Supported by a Terphenyl Diphosphine |
| Authors of publication | Alexandra Velian; Sibo Lin; Alexander J. M. Miller; Michael W. Day; Theodor Agapie |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 6296 - 6297 |
| a | 9.673 ± 0.0005 Å |
| b | 12.8755 ± 0.0006 Å |
| c | 14.3392 ± 0.0007 Å |
| α | 102.753 ± 0.003° |
| β | 99.036 ± 0.003° |
| γ | 91.5 ± 0.003° |
| Cell volume | 1716.76 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0379 |
| Residual factor for significantly intense reflections | 0.027 |
| Weighted residual factors for significantly intense reflections | 0.0532 |
| Weighted residual factors for all reflections included in the refinement | 0.0539 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.237 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4102393.cif |
| 178769 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/23. |
4102393.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4102393.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4102393.cif |
| 25258 | 2011-09-09 | ../uploads/cif-deposit/cod/cif Adding structures of 4102393 via cif-deposit CGI script. |
4102393.cif |
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.