Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2105764
Preview
Coordinates | 2105764.cif |
---|---|
Structure factors | 2105764.hkl |
Original IUCr paper | HTML |
Formula | C50 H36 N6 Ni O4 S2 |
---|---|
Calculated formula | C50 H36 N6 Ni O4 S2 |
SMILES | C(=N[Ni]([n]1ccc(cc1)C(=O)c1ccccc1)([n]1ccc(cc1)C(=O)c1ccccc1)(N=C=S)([n]1ccc(cc1)C(=O)c1ccccc1)[n]1ccc(cc1)C(=O)c1ccccc1)=S |
Title of publication | Towards the chemical control of molecular packing: syntheses and crystal structures of three <i>trans</i>-[Ni<i>L</i>~4~(NCS)~2~] complexes |
Authors of publication | Soliman, Saied M.; Elzawy, Zahia B.; Abu-Youssef, Morsy A. M.; Albering, Jörg; Gatterer, Karl; Öhrström, Lars; Kettle, Sidney F. A. |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 2014 |
Journal volume | 70 |
Journal issue | 1 |
Pages of publication | 115 - 125 |
a | 8.9345 ± 0.0003 Å |
b | 20.8306 ± 0.0006 Å |
c | 11.1406 ± 0.0003 Å |
α | 90° |
β | 90.66 ± 0.001° |
γ | 90° |
Cell volume | 2073.25 ± 0.11 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0293 |
Residual factor for significantly intense reflections | 0.0268 |
Weighted residual factors for significantly intense reflections | 0.0696 |
Weighted residual factors for all reflections included in the refinement | 0.0715 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.884 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181876 (current) | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/57. |
2105764.cif 2105764.hkl |
180915 | 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 2/10/57. |
2105764.cif 2105764.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. |
2105764.cif 2105764.hkl |
104722 | 2014-03-11 | cif/ hkl/ Adding structures of 2105762, 2105763, 2105764 via cif-deposit CGI script. |
2105764.cif 2105764.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.