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Information card for entry 2105316
Preview
| Coordinates | 2105316.cif |
|---|---|
| Structure factors | 2105316.hkl |
| Original IUCr paper | HTML |
| Formula | C40 H26 Br4 F6 N6 O6 S2 Zn |
|---|---|
| Calculated formula | C40 H26 Br4 F6 N6 O6 S2 Zn |
| SMILES | [Zn]1234([n]5c(C=[N]1c1ccc(Br)cc1)cccc5C=[N]2c1ccc(Br)cc1)[n]1c(C=[N]3c2ccc(Br)cc2)cccc1C=[N]4c1ccc(Br)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 | 10.2631 ± 0.0006 Å |
| b | 10.4481 ± 0.0008 Å |
| c | 22.1315 ± 0.0017 Å |
| α | 83.959 ± 0.006° |
| β | 88.508 ± 0.005° |
| γ | 89.483 ± 0.005° |
| Cell volume | 2359.1 ± 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 | 0.1905 |
| Residual factor for significantly intense reflections | 0.0919 |
| Weighted residual factors for all reflections | 0.1402 |
| Weighted residual factors for significantly intense reflections | 0.0928 |
| Weighted residual factors for all reflections included in the refinement | 0.0928 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209451 (current) | 2018-08-07 | cif/2/ Removing duplicate rows from the ATOM_TYPE loop in entries 2100617, 2103884, 2103885, 2104200, 2105316, 2203899, 2204509, 2207749, 2211720, 2213878, 2216860, 2217588, 2220256, 2230108, 2235562, 2237053, 2238682, 2310034, 2310035, 2310036, 2310037, 2310045, 2310049, 2310059, 2310060. |
2105316.cif 2105316.hkl |
| 180912 | 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. |
2105316.cif 2105316.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. |
2105316.cif 2105316.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. | 2105316.cif 2105316.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2105316.cif 2105316.hkl |
| 75302 | 2013-03-09 | cif/ Adding structures of 2105314, 2105315, 2105316, 2105317 via cif-deposit CGI script. |
2105316.cif |
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Users of the data should acknowledge the original authors of the
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