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Information card for entry 4341220
Preview
| Coordinates | 4341220.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C106 H136 Cu2 K2 N4 O12 Si2 |
|---|---|
| Calculated formula | C106 H136 Cu2 K2 N4 O12 Si2 |
| SMILES | c1(c(cccc1C(C)C)C(C)C)N1[Cu]2[Cu](N(c3c(cccc3C(C)C)C(C)C)[Si]1(c1ccccc1)c1ccccc1)N(c1c(cccc1C(C)C)C(C)C)[Si](N2c1c(cccc1C(C)C)C(C)C)(c1ccccc1)c1ccccc1.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.Cc1ccccc1.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6 |
| Title of publication | Ligand-controlled syntheses of copper(i) complexes with metal-metal interactions: crystal structure and relativistic density functional theory investigation. |
| Authors of publication | Liu, Jun-Feng; Min, Xue; Lv, Jin-Yu; Pan, Fu-Xing; Pan, Qing-Jiang; Sun, Zhong-Ming |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 20 |
| Pages of publication | 11068 - 11074 |
| a | 14.9799 ± 0.0007 Å |
| b | 18.3062 ± 0.0009 Å |
| c | 19.7665 ± 0.0009 Å |
| α | 90° |
| β | 111.134 ± 0.001° |
| γ | 90° |
| Cell volume | 5055.9 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0902 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.1401 |
| Weighted residual factors for all reflections included in the refinement | 0.1599 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179515 (current) | 2016-03-23 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/12. |
4341220.cif |
| 126915 | 2014-11-12 | cif/ Updating files of 4341220, 4341221, 4341222 Original log message: Adding full bibliography for 4341220--4341222.cif. |
4341220.cif |
| 124994 | 2014-10-07 | cif/ Adding structures of 4341220, 4341221, 4341222 via cif-deposit CGI script. |
4341220.cif |
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