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Information card for entry 4329446
Preview
| Coordinates | 4329446.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C43 H86 Cl3 Cu8 F6 N6 P S12 |
|---|---|
| Calculated formula | C43 H86 Cl3 Cu8 F6 N6 P S12 |
| SMILES | C1(N(CCC)CCC)=[S]2[Cu]3456[Cu]789%10%11%12%132[H]2%14[Cu]%15%16%17%18%19%20%219[S]9=C(N(CCC)CCC)[S]8[Cu]8%22%13%20[S]1[Cu]1%13%205%112%18%22[S]3=C(N(CCC)CCC)[S]2[Cu]35%116%12%14%19%13[Cu]%10%159([S]7=C(N(CCC)CCC)[S]43)[S]5C(N(CCC)CCC)=[S]%17[Cu]%21%202%11[S]1C(N(CCC)CCC)=[S]%168.[P](F)(F)(F)(F)(F)[F-].C(Cl)(Cl)Cl |
| Title of publication | Hydrido Copper Clusters Supported by Dithiocarbamates: Oxidative Hydride Removal and Neutron Diffraction Analysis of [Cu7(H){S2C(aza-15-crown-5)}6] |
| Authors of publication | Ping-Kuei Liao; Ching-Shiang Fang; Alison J. Edwards; Samia Kahlal; Jean-Yves Saillard; C. W. Liu |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2012 |
| Journal volume | 51 |
| Pages of publication | 6577 - 6591 |
| a | 15.2054 ± 0.0004 Å |
| b | 15.2054 ± 0.0004 Å |
| c | 37.4914 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 7506.9 ± 0.3 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 163 |
| Hermann-Mauguin space group symbol | P -3 1 c |
| Hall space group symbol | -P 3 2c |
| Residual factor for all reflections | 0.055 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.1586 |
| Weighted residual factors for all reflections included in the refinement | 0.1664 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.14 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179397 (current) | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/94. |
4329446.cif |
| 78503 | 2013-04-02 | cif/ Adding structures of 4329446 via cif-deposit CGI script. |
4329446.cif |
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Users of the data should acknowledge the original authors of the
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