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Information card for entry 2232977
Preview
Coordinates | 2232977.cif |
---|---|
Structure factors | 2232977.hkl |
Original IUCr paper | HTML |
Chemical name | Bis[μ~2~-1-(2-carboxybenzoyl)thiosemicarbazide(3-)]hexapyridinetrinickel(II) pyridine monosolvate monohydrate |
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Formula | C53 H51 N13 Ni3 O8 S2 |
Calculated formula | C53 H51 N13 Ni3 O8 S2 |
SMILES | C1(S[Ni]2([N]3=C(c4c(C(=O)O2)cccc4)O[Ni]2([N]=13)([n]1ccccc1)([N]1=C(S[Ni]3([N]1=C(c1c(C(=O)O3)cccc1)O2)([n]1ccccc1)[n]1ccccc1)N)[n]1ccccc1)([n]1ccccc1)[n]1ccccc1)N.n1ccccc1.O.O |
Title of publication | Bis[μ~2~-1-(2-carboxybenzoyl)thiosemicarbazide(3{-})]hexapyridinetrinickel(II) pyridine monosolvate monohydrate |
Authors of publication | Cao, Fan; Li, Leilei; Li, Dacheng |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 12 |
Pages of publication | m1803 |
a | 34.49 ± 0.003 Å |
b | 8.851 ± 0.0007 Å |
c | 17.8941 ± 0.0016 Å |
α | 90° |
β | 90.912 ± 0.001° |
γ | 90° |
Cell volume | 5461.9 ± 0.8 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.1168 |
Residual factor for significantly intense reflections | 0.0493 |
Weighted residual factors for significantly intense reflections | 0.0915 |
Weighted residual factors for all reflections included in the refinement | 0.1053 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.993 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2232977.html
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