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Information card for entry 4104844
Preview
Coordinates | 4104844.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C36 H84 Cu8 O12 P6 S Se12 |
---|---|
Calculated formula | C36 H84 Cu8 O12 P6 S Se12 |
SMILES | P1(OC(C)C)(OC(C)C)=[Se]2[Cu]34567[S]89%10%11%12%13[Cu]%14%15%16%173[Cu]3%18%19%208[Se]8=P(OC(C)C)(OC(C)C)[Se]%21[Cu]%22%23%24%10([Cu]%10%25%11%18%21[Cu]%11%189%14([Se]%10=P(OC(C)C)(OC(C)C)[Se]%23[Cu]25%12%22%11[Se]%18=P(OC(C)C)(OC(C)C)[Se]4%15)[Se]%17=P(OC(C)C)(OC(C)C)[Se]%20%25)[Cu]6%13%198([Se]7=P(OC(C)C)(OC(C)C)[Se]%163)[Se]1%24 |
Title of publication | Octanuclear Copper(I) Clusters Inscribed in a Se12 Icosahedron: Anion-Induced Modulation of the Core Size and Symmetry |
Authors of publication | C. W. Liu; Bijay Sarkar; Yao-Jheng Huang; Ping-Kuei Liao; Ju-Chun Wang; Jean-Yves Saillard; Samia Kahlal |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2009 |
Journal volume | 131 |
Pages of publication | 11222 - 11233 |
a | 22.448 ± 0.0003 Å |
b | 22.448 ± 0.0003 Å |
c | 12.6834 ± 0.0003 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 5535.05 ± 0.17 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 7 |
Space group number | 148 |
Hermann-Mauguin space group symbol | R -3 :H |
Hall space group symbol | -R 3 |
Residual factor for all reflections | 0.0679 |
Residual factor for significantly intense reflections | 0.0368 |
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 | 1.017 |
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/4104844.html
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Users of the data should acknowledge the original authors of the
structural data.