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Information card for entry 7016726
Preview
Coordinates | 7016726.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Ni6-benzoato-cluster |
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Formula | C84 H72 N12 Ni6 O18 |
Calculated formula | C84 H72 N12 Ni6 O18 |
SMILES | Cc1cccc2C=[N]3[O]4[Ni]5678[N](=Cc9[n]5c(ccc9)C)[O]5[Ni]9%10%11([n]%12c(C)cccc%12C=[N]9[O]9[Ni]%12%13%14%15[O]([Ni]%163([n]12)([O]=C(c1ccccc1)O%14)[O]([Ni]14([N](=Cc2[n]1c(C)ccc2)[O]8%10)([O]=C(O%16)c1ccccc1)OC(=[O]7)c1ccccc1)[N]%12=Cc1[n]%13c(C)ccc1)[N]1=Cc2[n](c(C)ccc2)[Ni]591([O]=C(O%11)c1ccccc1)OC(=[O]%15)c1ccccc1)[O]=C(O6)c1ccccc1 |
Title of publication | Use of 6-methylpyridine-2-carbaldehydeoxime in nickel(ii) carboxylate chemistry: synthetic, structural and magnetic properties of penta and hexanuclear complexes. |
Authors of publication | Escuer, Albert; Vlahopoulou, Gina; Mautner, Franz A. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2011 |
Journal volume | 40 |
Journal issue | 39 |
Pages of publication | 10109 - 10116 |
a | 12.0616 ± 0.0012 Å |
b | 12.9951 ± 0.0006 Å |
c | 15.35 ± 0.0007 Å |
α | 114.766 ± 0.002° |
β | 100.937 ± 0.003° |
γ | 99.045 ± 0.003° |
Cell volume | 2068 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0465 |
Residual factor for significantly intense reflections | 0.0341 |
Weighted residual factors for significantly intense reflections | 0.0838 |
Weighted residual factors for all reflections included in the refinement | 0.0885 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
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/7016726.html
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Users of the data should acknowledge the original authors of the
structural data.