Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4309266
Preview
| Coordinates | 4309266.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H66 N12 Ni3 O15 |
|---|---|
| Calculated formula | C54 H66 N12 Ni3 O15 |
| SMILES | [Ni]123Oc4c(c5c(c6c4C(=[N]4[Ni]7(O6)Oc6c(C=[N]7C(C4)(C)C)cc(N(=O)=O)cc6)C)C(=[N]4[Ni]6(O5)Oc5c(C=[N]6C(C4)(C)C)cc(N(=O)=O)cc5)C)C(=[N]2CC([N]3=Cc2c(O1)ccc(N(=O)=O)c2)(C)C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C |
| Title of publication | Trinuclear Nickel Complexes with Triplesalen Ligands: Simultaneous Occurrence of Mixed Valence and Valence Tautomerism in the Oxidized Species |
| Authors of publication | Thorsten Glaser; Maik Heidemeier; Roland Fröhlich; Peter Hildebrandt; Eberhart Bothe; Eckhard Bill |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 5467 - 5482 |
| a | 14.489 ± 0.001 Å |
| b | 14.606 ± 0.001 Å |
| c | 15.744 ± 0.001 Å |
| α | 112.06 ± 0.01° |
| β | 109.85 ± 0.01° |
| γ | 91.59 ± 0.01° |
| Cell volume | 2858 ± 0.5 Å3 |
| Cell temperature | 198 ± 2 K |
| Ambient diffraction temperature | 198 ± 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 | 0.1005 |
| Residual factor for significantly intense reflections | 0.0678 |
| Weighted residual factors for significantly intense reflections | 0.1821 |
| Weighted residual factors for all reflections included in the refinement | 0.2045 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179130 (current) | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/92. |
4309266.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4309266.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4309266.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4309266.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.