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Information card for entry 2226436
Preview
| Coordinates | 2226436.cif |
|---|---|
| Structure factors | 2226436.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(2-amino-4-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 | c12c(C(=O)[O-])ncc[n]1[Cu]1([n]3c(C(=O)O1)c(C(=O)[O-])ncc3)(OC2=O)([OH2])[OH2].[nH+]1c(N)cc(C)cc1.O.O.O.Cc1cc([nH+]cc1)N.O.O.O |
| Title of publication | Bis(2-amino-4-methylpyridinium) <i>trans</i>-diaquabis(pyrazine-2,3-dicarboxylato)cuprate(II) hexahydrate |
| Authors of publication | Eshtiagh-Hosseini, Hossein; Gschwind, Fabienne; Alfi, Nafiseh; Mirzaei, Masoud |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | m826 - m827 |
| a | 6.9075 ± 0.0014 Å |
| b | 8.471 ± 0.0017 Å |
| c | 14.505 ± 0.003 Å |
| α | 78.28 ± 0.03° |
| β | 83.62 ± 0.03° |
| γ | 85.81 ± 0.03° |
| Cell volume | 824.8 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0411 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0897 |
| Weighted residual factors for all reflections included in the refinement | 0.0922 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181185 (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 2/22/64. |
2226436.cif 2226436.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2226436.cif 2226436.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226436.cif 2226436.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. | 2226436.cif 2226436.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226436.cif 2226436.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226436.cif 2226436.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226436.cif |
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Users of the data should acknowledge the original authors of the
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