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Information card for entry 1512463
Preview
| Coordinates | 1512463.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Chalcogenide Mercury Cluster |
|---|---|
| Formula | C87 H75 Br2 Hg8 N3 S Te12 |
| Calculated formula | C87 H75 Br2 Hg8 N3 S Te12 |
| SMILES | c1cccc[n]1[Hg]12[Te](c3ccccc3)[Hg]34S56[Hg]78[Te](c9ccccc9)[Hg](Br)([Te]3c3ccccc3)[Te](c3ccccc3)[Hg]5([Te](c3ccccc3)[Hg]([Te]7c3ccccc3)([Te](c3ccccc3)[Hg]6([Te](c3ccccc3)[Hg]([n]3ccccc3)([Te]8c3ccccc3)[Te]4c3ccccc3)[Te]2c2ccccc2)Br)[Te]1c1ccccc1.n1ccccc1 |
| Title of publication | A facile preparation of two new isostructural metal-organochalcogen clusters from simple starting materials: Sonochemical synthesis, X-ray structures and spectroscopic remarks |
| Authors of publication | Maisy I.P.R. Modestoa; Simone Finotoa; Gleison Antonio Casagrandea; Cristiano Raminellib; Ernesto Schulz Langc; Davi F. Backc; Samuel Leite Oliveirad; Marco Antonio U. Martines |
| Journal of publication | Inorganica Chimica Acta |
| Year of publication | 2012 |
| Journal volume | 392 |
| Pages of publication | 103 - 107 |
| a | 29.5202 ± 0.0002 Å |
| b | 13.9504 ± 0.0001 Å |
| c | 27.2233 ± 0.0002 Å |
| α | 90° |
| β | 112.128 ± 0.001° |
| γ | 90° |
| Cell volume | 10385.3 ± 0.15 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 | 0.0889 |
| Residual factor for significantly intense reflections | 0.0488 |
| Weighted residual factors for significantly intense reflections | 0.0795 |
| Weighted residual factors for all reflections included in the refinement | 0.0885 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1512463.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1512463.cif |
| 89392 | 2013-10-24 | cif/ Adding structures of 1512463 via cif-deposit CGI script. |
1512463.cif |
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