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Information card for entry 2018262
Preview
| Coordinates | 2018262.cif |
|---|---|
| Structure factors | 2018262.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tetraaquabis[5-(3-pyridyl-κ<i>N</i>)pyrimidine]zinc(II) bis(trifluoromethanesulfonate) |
|---|---|
| Formula | C20 H22 F6 N6 O10 S2 Zn |
| Calculated formula | C20 H22 F6 N6 O10 S2 Zn |
| SMILES | c1c(ccc[n]1[Zn]([OH2])([OH2])([n]1cc(ccc1)c1cncnc1)([OH2])[OH2])c1cncnc1.FC(F)(S(=O)(=O)[O-])F.FC(F)(F)S(=O)(=O)[O-] |
| Title of publication | Tetraaquabis[5-(3-pyridyl-κ<i>N</i>)pyrimidine]zinc(II) bis(trifluoromethanesulfonate): a novel cationic complex and three-dimensional hydrogen-bonded network |
| Authors of publication | Hou, Gui-Ge; Ma, Li-Ying; Dai, Xian-Ping |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | m321 - m323 |
| a | 9.3597 ± 0.0015 Å |
| b | 17.198 ± 0.003 Å |
| c | 9.6857 ± 0.0016 Å |
| α | 90° |
| β | 100.187 ± 0.002° |
| γ | 90° |
| Cell volume | 1534.5 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0741 |
| Residual factor for significantly intense reflections | 0.0658 |
| Weighted residual factors for significantly intense reflections | 0.1895 |
| Weighted residual factors for all reflections included in the refinement | 0.1994 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180851 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/82. |
2018262.cif 2018262.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2018262.cif 2018262.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018262.cif 2018262.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. | 2018262.cif 2018262.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2018262.cif 2018262.hkl |
| 29349 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2018262 via cif-deposit CGI script. |
2018262.cif |
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Users of the data should acknowledge the original authors of the
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