Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2105317
Preview
| Coordinates | 2105317.cif |
|---|---|
| Structure factors | 2105317.hkl |
| Original IUCr paper | HTML |
| Formula | C40 H26 F6 I4 N6 O6 S2 Zn |
|---|---|
| Calculated formula | C40 H26 F6 I4 N6 O6 S2 Zn |
| SMILES | Ic1ccc([N]2[Zn]345([n]6c(C=[N]3c3ccc(I)cc3)cccc6C=2)[N](c2ccc(I)cc2)=Cc2[n]4c(ccc2)C=[N]5c2ccc(I)cc2)cc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Weak intermolecular hydrogen and halogen interactions in an isomorphous halogen series of pseudoterpyridine Zn^II^ complexes |
| Authors of publication | Dumitru, Florina; Legrand, Yves-Marie; Barboiu, Mihail; van der Lee, Arie |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | 43 - 54 |
| a | 13.3328 ± 0.0009 Å |
| b | 14.3957 ± 0.0009 Å |
| c | 14.6008 ± 0.0009 Å |
| α | 95.972 ± 0.005° |
| β | 110.04 ± 0.006° |
| γ | 99.907 ± 0.005° |
| Cell volume | 2552.9 ± 0.3 Å3 |
| Cell temperature | 175 K |
| Ambient diffraction temperature | 175 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2384 |
| Residual factor for significantly intense reflections | 0.0964 |
| Weighted residual factors for all reflections | 0.1667 |
| Weighted residual factors for significantly intense reflections | 0.0828 |
| Weighted residual factors for all reflections included in the refinement | 0.0828 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180912 (current) | 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 2/10/53. |
2105317.cif 2105317.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. |
2105317.cif 2105317.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. | 2105317.cif 2105317.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2105317.cif 2105317.hkl |
| 75302 | 2013-03-09 | cif/ Adding structures of 2105314, 2105315, 2105316, 2105317 via cif-deposit CGI script. |
2105317.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.