Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4310956
Preview
| Coordinates | 4310956.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C65 H60 B Ni P3 S |
|---|---|
| Calculated formula | C65 H60 B Ni P3 S |
| SMILES | [Ni]12([P](c3ccccc3)(c3ccccc3)CC[P]2(c2ccccc2)CC[P]1(c1ccccc1)c1ccccc1)SCc1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Proton Transfer to Nickel-Thiolate Complexes. 2. Rate-Limiting Intramolecular Proton Transfer in the Reactions of [Ni(SC6H4R-4)(PhP{CH2CH2PPh2}2)]+ (R = NO2, Cl, H, Me, or MeO) |
| Authors of publication | Valerie Autissier; Pedro Martin Zarza; Athinoula Petrou; Richard A. Henderson; Ross W. Harrington; William C. Clegg |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2004 |
| Journal volume | 43 |
| Pages of publication | 3106 - 3115 |
| a | 12.3581 ± 0.0011 Å |
| b | 14.4506 ± 0.0013 Å |
| c | 17.4416 ± 0.0015 Å |
| α | 79.922 ± 0.001° |
| β | 69.366 ± 0.001° |
| γ | 66.256 ± 0.001° |
| Cell volume | 2666.2 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0843 |
| Residual factor for significantly intense reflections | 0.0567 |
| Weighted residual factors for significantly intense reflections | 0.138 |
| Weighted residual factors for all reflections included in the refinement | 0.159 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288183 (current) | 2023-12-08 | cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name. |
4310956.cif |
| 179148 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/09. |
4310956.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4310956.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4310956.cif |
| 2448 | 2010-11-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4310956 via cif-deposit CGI script. |
4310956.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.