Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2105902
Preview
| Coordinates | 2105902.cif |
|---|---|
| Structure factors | 2105902.hkl |
| Original IUCr paper | HTML |
| Formula | C6 H12 Br2 Pd S3 |
|---|---|
| Calculated formula | C6 H12 Br2 Pd S3 |
| SMILES | C1[S]2CC[S]([Pd]2(Br)Br)CCSC1 |
| Title of publication | High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes |
| Authors of publication | Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | 469 - 486 |
| a | 6.9201 ± 0.0018 Å |
| b | 11.115 ± 0.002 Å |
| c | 11.85 ± 0.06 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 911 ± 5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Cell measurement pressure | 8190000 kPa |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0588 |
| Residual factor for significantly intense reflections | 0.0559 |
| Weighted residual factors for significantly intense reflections | 0.133 |
| Weighted residual factors for all reflections included in the refinement | 0.138 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.6889 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181878 (current) | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/59. |
2105902.cif 2105902.hkl |
| 180917 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/59. |
2105902.cif 2105902.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105902.cif 2105902.hkl |
| 115926 | 2014-06-05 | cif/ hkl/ Adding structures of 2105874, 2105875, 2105876, 2105877, 2105878, 2105879, 2105880, 2105881, 2105882, 2105883, 2105884, 2105885, 2105886, 2105887, 2105888, 2105889, 2105890, 2105891, 2105892, 2105893, 2105894, 2105895, 2105896, 2105897, 2105898, 2105899, 2105900, 2105901, 2105902, 2105903, 2105904, 2105905, 2105906, 2105907, 2105908, 2105909, 2105910, 2105911, 2105912, 2105913, 2105914, 2105915, 2105916, 2105917, 2105918, 2105919, 2105920, 2105921, 2105922, 2105923, 2105924, 2105925, 2105926, 2105927, 2105928, 2105929, 2105930, 2105931, 2105932, 2105933, 2105934, 2105935 via cif-deposit CGI script. |
2105902.cif 2105902.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.