Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7029128
Preview
Coordinates | 7029128.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C52 H52 Br4 Mn2 N12 O4 Pt S4 |
---|---|
Calculated formula | C52 H52 Br4 Mn2 N12 O4 Pt S4 |
SMILES | N#CC1=C(S[Pt]2(S1)SC(=C(S2)C#N)C#N)C#N.Brc1ccc2c(c1)C=[N]1CCC[NH]3CC[NH]4CCC[N]5=Cc6cc(Br)ccc6O[Mn]1345O2.c12ccc(cc1C=[N]1CCC[NH]3CC[NH]4CCC[N]5=Cc6cc(Br)ccc6O[Mn]1345O2)Br |
Title of publication | Spin-crossover phenomena of the mononuclear Mn(III) complex tuned by metal dithiolene counteranions. |
Authors of publication | Chen, Ying; Cao, Fan; Wei, Rong-Min; Zhang, Yang; Zhang, Yi-Quan; Song, You |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2014 |
Journal volume | 43 |
Journal issue | 9 |
Pages of publication | 3783 - 3791 |
a | 8.1643 ± 0.0019 Å |
b | 10.013 ± 0.002 Å |
c | 18.323 ± 0.004 Å |
α | 78.223 ± 0.003° |
β | 79.349 ± 0.004° |
γ | 83.348 ± 0.004° |
Cell volume | 1436.3 ± 0.5 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 2 K |
Number of distinct elements | 8 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0572 |
Residual factor for significantly intense reflections | 0.0389 |
Weighted residual factors for significantly intense reflections | 0.1047 |
Weighted residual factors for all reflections included in the refinement | 0.1463 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7029128.html
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.