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Information card for entry 2232247
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| Coordinates | 2232247.cif |
|---|---|
| Structure factors | 2232247.hkl |
| Original IUCr paper | HTML |
| Common name | Bis[3,5-bis(2-pyridyl)pyrazol]-<i>trans</i>-bishydrogensulfato-dicopper(II) dimethanol solvate |
|---|---|
| Chemical name | Bis[μ-3,5-bis(2-pyridyl)pyrazolato]bis(hydrogensulfato)dicopper(II) methanol disolvate |
| Formula | C28 H28 Cu2 N8 O10 S2 |
| Calculated formula | C28 H28 Cu2 N8 O10 S2 |
| SMILES | c1cccc2c3n4[Cu]5([n]12)(OS(=O)(=O)O)[n]1c(cc2c6cccc[n]6[Cu]6(n12)([n]4c(c3)c1[n]6cccc1)OS(=O)(=O)O)c1[n]5cccc1.OC.OC |
| Title of publication | Bis[μ-3,5-bis(2-pyridyl)pyrazolato]bis(hydrogensulfato)dicopper(II) methanol disolvate |
| Authors of publication | Mishima, Akio; Fuyuhiro, Akira; Kumagai, Hitoshi; Kawata, Satoshi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | m1523 - m1524 |
| a | 6.0909 ± 0.0003 Å |
| b | 16.0581 ± 0.0006 Å |
| c | 15.6579 ± 0.0007 Å |
| α | 90° |
| β | 95.2044 ± 0.0014° |
| γ | 90° |
| Cell volume | 1525.16 ± 0.12 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 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 significantly intense reflections | 0.0241 |
| Weighted residual factors for all reflections included in the refinement | 0.0683 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181244 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/22. |
2232247.cif 2232247.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2232247.cif 2232247.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232247.cif 2232247.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. | 2232247.cif 2232247.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232247.cif 2232247.hkl |
| 30900 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232247 via cif-deposit CGI script. |
2232247.cif |
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