Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2230512
Preview
| Coordinates | 2230512.cif |
|---|---|
| Structure factors | 2230512.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(2-amino-1,3-benzothiazol-3-ium) tetrachloridozincate(II) |
|---|---|
| Formula | C14 H14 Cl4 N4 S2 Zn |
| Calculated formula | C14 H14 Cl4 N4 S2 Zn |
| SMILES | [Zn](Cl)(Cl)([Cl-])[Cl-].s1c([nH+]c2c1cccc2)N.Nc1sc2ccccc2[nH+]1 |
| Title of publication | Bis(2-amino-1,3-benzothiazol-3-ium) tetrachloridozincate(II) |
| Authors of publication | Kefi, Riadh; Jeanneau, Erwann; Lefebvre, Frédéric; Ben Nasr, Cherif |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | m654 - m655 |
| a | 7.543 ± 0.001 Å |
| b | 7.828 ± 0.001 Å |
| c | 17.109 ± 0.002 Å |
| α | 94.25 ± 0.001° |
| β | 100.93 ± 0.001° |
| γ | 92.465 ± 0.001° |
| Cell volume | 987.5 ± 0.2 Å3 |
| Cell temperature | 110 K |
| Ambient diffraction temperature | 110 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 | 0.073 |
| Residual factor for significantly intense reflections | 0.0544 |
| Weighted residual factors for all reflections | 0.1112 |
| Weighted residual factors for significantly intense reflections | 0.0929 |
| Weighted residual factors for all reflections included in the refinement | 0.1112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.938 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181227 (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 2/23/05. |
2230512.cif 2230512.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2230512.cif 2230512.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230512.cif 2230512.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. | 2230512.cif 2230512.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230512.cif 2230512.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230512.cif 2230512.hkl |
| 22505 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230512 via cif-deposit CGI script. |
2230512.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.