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Information card for entry 2229872
Preview
| Coordinates | 2229872.cif |
|---|---|
| Structure factors | 2229872.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(2-amino-6-methylpyridinium) <i>trans</i>-diaquabis(pyrazine-2,3-dicarboxylato)cuprate(II) hexahydrate |
|---|---|
| Formula | C24 H38 Cu N8 O16 |
| Calculated formula | C24 H38 Cu N8 O16 |
| SMILES | c1(C)[nH+]c(ccc1)N.[Cu]12([n]3c(C(=O)O1)c(C(=O)[O-])ncc3)([n]1c(C(=O)O2)c(C(=O)[O-])ncc1)([OH2])[OH2].O.O.O.c1(cccc(C)[nH+]1)N.O.O.O |
| Title of publication | Bis(2-amino-6-methylpyridinium) <i>trans</i>-diaquabis(pyrazine-2,3-dicarboxylato)cuprate(II) hexahydrate |
| Authors of publication | Eshtiagh-Hosseini, Hossein; Hassanpoor, Azam; Mirzaei, Masoud; Szymańska-Buzar, Teresa; Kochel, Andrzej |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | m455 - m456 |
| a | 6.7353 ± 0.0003 Å |
| b | 8.0757 ± 0.0004 Å |
| c | 15.017 ± 0.0006 Å |
| α | 79.45 ± 0.004° |
| β | 86.32 ± 0.004° |
| γ | 89.828 ± 0.004° |
| Cell volume | 801.31 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0366 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.0795 |
| Weighted residual factors for all reflections included in the refinement | 0.0818 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181219 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/98. |
2229872.cif 2229872.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229872.cif 2229872.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229872.cif 2229872.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. | 2229872.cif 2229872.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229872.cif 2229872.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229872.cif 2229872.hkl |
| 19351 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229872 via cif-deposit CGI script. |
2229872.cif |
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