Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4340697
Preview
| Coordinates | 4340697.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C51 H50 Mn N4 Ni2 O10 |
|---|---|
| Calculated formula | C51 H50 Mn N4 Ni2 O10 |
| SMILES | [N]12=Cc3c([O]4[Mn]678([O]%10[Ni]24([N](CCC1)=Cc1ccccc%101)[O]=C(O7)Cc1ccccc1)[O]1c2c(C=[N]4CCC[N]5=Cc7ccccc7[O]6[Ni]145[O]=C(O8)Cc1ccccc1)cccc2)cccc3.O |
| Title of publication | Ferro- to Antiferromagnetic Crossover Angle in Diphenoxido- and Carboxylato-Bridged Trinuclear Ni(II)2-Mn(II) Complexes: Experimental Observations and Theoretical Rationalization. |
| Authors of publication | Seth, Piya; Figuerola, Albert; Jover, Jesús; Ruiz, Eliseo; Ghosh, Ashutosh |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 17 |
| Pages of publication | 9296 - 9305 |
| a | 9.3692 ± 0.0013 Å |
| b | 10.5173 ± 0.0014 Å |
| c | 23.878 ± 0.003 Å |
| α | 90.311 ± 0.002° |
| β | 99.13 ± 0.002° |
| γ | 90.807 ± 0.002° |
| Cell volume | 2322.8 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0555 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.1035 |
| Weighted residual factors for all reflections included in the refinement | 0.1104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 264242 (current) | 2021-04-16 | cif/4 Fixing some Z values and formulae |
4340697.cif |
| 179509 | 2016-03-23 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/06. |
4340697.cif |
| 122944 | 2014-09-06 | cif/ Updating files of 4340696, 4340697, 4340698 Original log message: Adding full bibliography for 4340696--4340698.cif. |
4340697.cif |
| 122009 | 2014-08-18 | cif/ Adding structures of 4340696, 4340697, 4340698 via cif-deposit CGI script. |
4340697.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.