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Information card for entry 2105314
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| Coordinates | 2105314.cif |
|---|---|
| Structure factors | 2105314.hkl |
| Original IUCr paper | HTML |
| Formula | C40 H26 F10 N6 O6 S2 Zn |
|---|---|
| Calculated formula | C40 H26 F10 N6 O6 S2 Zn |
| SMILES | [Zn]1234([n]5c(C=[N]1c1ccc(F)cc1)cccc5C=[N]2c1ccc(F)cc1)[n]1c(C=[N]3c2ccc(F)cc2)cccc1C=[N]4c1ccc(F)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 | 10.0901 ± 0.0002 Å |
| b | 20.3099 ± 0.0005 Å |
| c | 22.312 ± 0.0004 Å |
| α | 65.5992 ± 0.0019° |
| β | 88.3686 ± 0.0015° |
| γ | 89.7419 ± 0.0017° |
| Cell volume | 4162.14 ± 0.16 Å3 |
| Cell temperature | 175 K |
| Ambient diffraction temperature | 175 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0696 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for all reflections | 0.0658 |
| Weighted residual factors for significantly intense reflections | 0.0544 |
| Weighted residual factors for all reflections included in the refinement | 0.0544 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0552 |
| 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. |
2105314.cif 2105314.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. |
2105314.cif 2105314.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. | 2105314.cif 2105314.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2105314.cif 2105314.hkl |
| 75302 | 2013-03-09 | cif/ Adding structures of 2105314, 2105315, 2105316, 2105317 via cif-deposit CGI script. |
2105314.cif |
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Users of the data should acknowledge the original authors of the
structural data.