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Information card for entry 4512395
Preview
| Coordinates | 4512395.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H52 Hg2 I4 O6 S4 |
|---|---|
| Calculated formula | C42 H52 Hg2 I4 O6 S4 |
| SMILES | c12ccccc1C[S]1CCOCC[S](Cc3ccccc3OCCCO2)[Hg](I)(I)[S]2Cc3c(cccc3)OCCCOc3c(C[S]([Hg]1(I)I)CCOCC2)cccc3 |
| Title of publication | Supramolecular Silver(I), Copper(I), and Mercury(II) Complexes with Thiamacrocycles Exhibiting Different Types of Endo- or Exocoordination Modes: From Monomer and Dimer to One-Dimensional and Two-Dimensional Polymers |
| Authors of publication | Kim, Hyun Jee; Park, In-Hyeok; Lee, Ji-Eun; Park, Ki-Min; Lee, Shim Sung |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 12 |
| Pages of publication | 6269 |
| a | 8.7385 ± 0.0007 Å |
| b | 11.8613 ± 0.0009 Å |
| c | 13.8704 ± 0.0011 Å |
| α | 108.661 ± 0.001° |
| β | 91.514 ± 0.001° |
| γ | 109.843 ± 0.001° |
| Cell volume | 1266.42 ± 0.17 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0234 |
| Residual factor for significantly intense reflections | 0.021 |
| Weighted residual factors for significantly intense reflections | 0.051 |
| Weighted residual factors for all reflections included in the refinement | 0.052 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179670 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/23. |
4512395.cif |
| 131343 | 2015-02-07 | cif/ Updating files of 4512387, 4512388, 4512389, 4512390, 4512391, 4512392, 4512393, 4512394, 4512395, 4512396, 4512397 Original log message: Adding full bibliography for 4512387--4512397.cif. |
4512395.cif |
| 127614 | 2014-11-21 | cif/ Adding structures of 4512387, 4512388, 4512389, 4512390, 4512391, 4512392, 4512393, 4512394, 4512395, 4512396, 4512397 via cif-deposit CGI script. |
4512395.cif |
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Users of the data should acknowledge the original authors of the
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