Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2235793
Preview
| Coordinates | 2235793.cif |
|---|---|
| Structure factors | 2235793.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[[bis(thiourea-κ<i>S</i>)cadmium]-di-μ-thiocyanato- κ^2^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>] dihydrate] |
|---|---|
| Formula | C4 H12 Cd N6 O2 S4 |
| Calculated formula | C4 H12 Cd N6 O2 S4 |
| SMILES | [Cd]1([S]=C(N)N)([S]=C(N)N)(SC#[N][Cd]([S]=C(N)N)([S]=C(N)N)SC#[N]1)(N=C=S)SC#N.O.O.O.O |
| Title of publication | <i>catena</i>-Poly[[[bis(thiourea-κ<i>S</i>)cadmium]-di-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>] dihydrate] |
| Authors of publication | Mietlarek-Kropidłowska, Anna; Chojnacki, Jaroslaw |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | m1051 - m1052 |
| a | 5.8533 ± 0.0003 Å |
| b | 7.3527 ± 0.0003 Å |
| c | 8.863 ± 0.0004 Å |
| α | 73.413 ± 0.004° |
| β | 76.926 ± 0.004° |
| γ | 88.856 ± 0.004° |
| Cell volume | 355.69 ± 0.03 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0362 |
| Residual factor for significantly intense reflections | 0.0281 |
| Weighted residual factors for significantly intense reflections | 0.0584 |
| Weighted residual factors for all reflections included in the refinement | 0.0623 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181279 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/57. |
2235793.cif 2235793.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2235793.cif 2235793.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235793.cif 2235793.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2235793.cif 2235793.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235793.cif 2235793.hkl |
| 65820 | 2012-09-06 | cif/ Adding structures of 2235793 via cif-deposit CGI script. |
2235793.cif |
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.