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Information card for entry 2218636
Preview
Coordinates | 2218636.cif |
---|---|
Structure factors | 2218636.hkl |
Original IUCr paper | HTML |
Chemical name | Diaqua-1κ<i>O</i>,3κ<i>O</i>-di-μ-cyanido- 1:2κ^2^<i>N</i>:<i>C</i>;2:3κ^2^<i>C</i>:<i>N</i>-dicyanido-2κ^2^<i>C</i>- bis{4,4'-dibromo-2,2'-[propane-1,2-diylbis(nitrilomethylidyne)]diphenolato}- 1κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>';3κ^4^<i>O</i>,<i>N</i>,<i>N</i>', <i>O</i>'-1,3-diiron(III)-2-nickel(II) |
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Formula | C38 H32 Br4 Fe2 N8 Ni O6 |
Calculated formula | C38 H32 Br4 Fe2 N8 Ni O6 |
SMILES | C(#[N][Fe]123([N](C[C@@H]([N]1=Cc1cc(Br)ccc1O2)C)=Cc1c(ccc(c1)Br)O3)[OH2])[Ni](C#[N][Fe]123([N](=Cc4c(ccc(c4)Br)O3)C[C@H]([N]1=Cc1cc(Br)ccc1O2)C)[OH2])(C#N)C#N |
Title of publication | Diaqua-1κ<i>O</i>,3κ<i>O</i>-di-μ-cyanido-1:2κ^2^<i>N</i>:<i>C</i>;2:3κ^2^<i>C</i>:<i>N</i>-dicyanido-2κ^2^<i>C</i>-bis{4,4'-dibromo-2,2'-[propane-1,2-diylbis(nitrilomethylidyne)]diphenolato}-1κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>';3κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'-1,3-diiron(III)-2-nickel(II) |
Authors of publication | Zhang, Xiutang; Wei, Peihai; Li, Bin |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2008 |
Journal volume | 64 |
Journal issue | 7 |
Pages of publication | m926 |
a | 11.599 ± 0.002 Å |
b | 13.538 ± 0.003 Å |
c | 14.715 ± 0.003 Å |
α | 90° |
β | 112.04 ± 0.03° |
γ | 90° |
Cell volume | 2141.8 ± 0.9 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.1131 |
Residual factor for significantly intense reflections | 0.0656 |
Weighted residual factors for significantly intense reflections | 0.1511 |
Weighted residual factors for all reflections included in the refinement | 0.1806 |
Goodness-of-fit parameter for all reflections included in the refinement | 1 |
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/2218636.html
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