Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4509800
Preview
Coordinates | 4509800.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C52 H56 Cl4 N26 Ni8 O30 |
---|---|
Calculated formula | C52 H62 Cl4 N26 Ni8 O30 |
SMILES | c1cccc2C3[N]4[O]5[Ni]67([n]8ccccc8C8[N]96[O]6[Ni]%104([n]12)([O]([N]1[Ni]6([NH]=8)[n]2ccccc2C=1N)[Ni]124([n]6ccccc6C6[N]%101[O]1[Ni]89([n]9ccccc9C9[N]8[O]2[Ni]2([NH]=9)[n]8ccccc8C(=[N]2O4)N)([O]7[N]2[Ni]1([NH]=6)[n]1ccccc1C=2N)[OH2])[OH2])[OH2])(O[N]1=C(N)c2[n](cccc2)[Ni]51[NH]=3)[OH2].[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.CC#N.O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.CC#N.O |
Title of publication | Self-Assembly of Multidecker NiIIClusters from Preformed Ni4Decks |
Authors of publication | Ji, Cong-Min; Yang, Hui-Juan; Zhao, Chong-Chao; Tangoulis, Vassilis; Cui, Ai-Li; Kou, Hui-Zhong |
Journal of publication | Crystal Growth & Design |
Year of publication | 2009 |
Journal volume | 9 |
Journal issue | 11 |
Pages of publication | 4607 |
a | 15.936 ± 0.003 Å |
b | 17.524 ± 0.004 Å |
c | 14.848 ± 0.003 Å |
α | 90° |
β | 110.53 ± 0.03° |
γ | 90° |
Cell volume | 3883.1 ± 1.6 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0764 |
Residual factor for significantly intense reflections | 0.0438 |
Weighted residual factors for significantly intense reflections | 0.0891 |
Weighted residual factors for all reflections included in the refinement | 0.1112 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4509800.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.