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Information card for entry 4505824
Preview
| Coordinates | 4505824.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C84 H70 Cd2 P2 S6 |
|---|---|
| Calculated formula | C84 H70 Cd2 P2 S6 |
| Title of publication | Dimorphs of (Ph4P)2[Cd2(SPh)6]: Crystal Packing Analyses and the Interplay of Intermolecular and Intramolecular Energies |
| Authors of publication | Ali, Basem; Dance, Ian; Scudder, Marcia; Craig, Don |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2002 |
| Journal volume | 2 |
| Journal issue | 6 |
| Pages of publication | 601 |
| a | 10.996 ± 0.004 Å |
| b | 12.903 ± 0.005 Å |
| c | 14.276 ± 0.006 Å |
| α | 73.33 ± 0.03° |
| β | 72.54 ± 0.03° |
| γ | 88.86 ± 0.02° |
| Cell volume | 1846.1 ± 1.3 Å3 |
| Cell temperature | 294 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for all reflections included in the refinement | 0.041 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.3 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 296816 (current) | 2024-12-10 | Changed data names '_diffrn_reflns_{h,k,l}_limit_min' and '_diffrn_reflns_{h,k,l}_limit_max' to '_diffrn_reflns_limit_{h,k,l}_min' and '_diffrn_reflns_limit_{h,k,l}_max' respectively in entry 4505824. |
4505824.cif |
| 192053 | 2017-02-14 | cif/4/50/58/ (antanas@echidna.ibt.lt) Changing the _atom_site_occupancy data item value from '?' to '1' for all fully occupied atoms in entry 4505824. |
4505824.cif |
| 179594 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/58. |
4505824.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4505824.cif |
| 53945 | 2012-04-20 | cif/ Adding structures of 4505824 via cif-deposit CGI script. |
4505824.cif |
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Users of the data should acknowledge the original authors of the
structural data.