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Information card for entry 4316800
Preview
Coordinates | 4316800.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C52 H68 N20 Ni4 O12 |
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Calculated formula | C52 H68 N20 Ni4 O12 |
SMILES | c12ccccc1C=[N]1CC[N]3(CCOCC3)[Ni]31(N=N#[N][Ni]14([N](=Cc5c(cccc5)O4)CC[N]41CCOCC4)(N=N#[N][Ni]14([N](=Cc5c(cccc5)O4)CC[N]41CCOCC4)(N=N#[N][Ni]14([N](=Cc5c(cccc5)O4)CC[N]41CCOCC4)(N=N#[N]3)[OH2])[OH2])[OH2])(O2)[OH2] |
Title of publication | Magneto-Structural Correlation Studies and Theoretical Calculations of a Unique Family of Single End-to-End Azide-Bridged NiII4 Cyclic Clusters |
Authors of publication | Sujit Sasmal; Susanta Hazra; Parimal Kundu; Samit Majumder; Núria Aliaga-Alcalde; Eliseo Ruiz; Sasankasekhar Mohanta |
Journal of publication | Inorganic Chemistry |
Year of publication | 2010 |
Journal volume | 49 |
Pages of publication | 9517 - 9526 |
a | 12.164 ± 0.003 Å |
b | 21.065 ± 0.005 Å |
c | 12.646 ± 0.003 Å |
α | 90° |
β | 109.628 ± 0.009° |
γ | 90° |
Cell volume | 3052.1 ± 1.3 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0659 |
Residual factor for significantly intense reflections | 0.0441 |
Weighted residual factors for significantly intense reflections | 0.1163 |
Weighted residual factors for all reflections included in the refinement | 0.1336 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.872 |
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/4316800.html
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Users of the data should acknowledge the original authors of the
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