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Information card for entry 2228046
Preview
| Coordinates | 2228046.cif |
|---|---|
| Structure factors | 2228046.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(2-amino-4-methylpyrimidin-3-ium) <i>trans</i>-diaquabis(pyrazine-2,3-dicarboxylato)cobaltate(II) hexahydrate |
|---|---|
| Formula | C22 H36 Co N10 O16 |
| Calculated formula | C22 H36 Co N10 O16 |
| SMILES | c12c(C(=O)[O-])ncc[n]2[Co]2(OC1=O)([OH2])([n]1c(c(C(=O)[O-])ncc1)C(=O)O2)[OH2].[nH+]1c(C)ccnc1N.O.O.O.c1([nH+]c(ccn1)C)N.O.O.O |
| Title of publication | Bis(2-amino-4-methylpyrimidin-3-ium) <i>trans</i>-diaquabis(pyrazine-2,3-dicarboxylato)cobaltate(II) hexahydrate |
| Authors of publication | Eshtiagh-Hosseini, Hossein; Necas, Marek; Alfi, Nafiseh; Mirzaei, Masoud |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | m1320 - m1321 |
| a | 6.588 ± 0.0004 Å |
| b | 8.0591 ± 0.0005 Å |
| c | 15.0285 ± 0.0008 Å |
| α | 98.085 ± 0.005° |
| β | 96.94 ± 0.004° |
| γ | 91.261 ± 0.005° |
| Cell volume | 783.58 ± 0.08 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0292 |
| Residual factor for significantly intense reflections | 0.0246 |
| Weighted residual factors for significantly intense reflections | 0.0633 |
| Weighted residual factors for all reflections included in the refinement | 0.0644 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181201 (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 2/22/80. |
2228046.cif 2228046.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2228046.cif 2228046.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228046.cif 2228046.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. | 2228046.cif 2228046.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228046.cif 2228046.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2228046.cif 2228046.hkl |
| 5083 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2228046 via cif-deposit CGI script. |
2228046.cif |
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Users of the data should acknowledge the original authors of the
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