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Information card for entry 2240799
Preview
| Coordinates | 2240799.cif |
|---|---|
| Structure factors | 2240799.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tetraaquabis(3,5-diamino-4<i>H</i>-1,2,4-triazol-1-ium)cobalt(II) bis[bis(pyridine-2,6-dicarboxylato)cobaltate(II)] dihydrate |
|---|---|
| Formula | C32 H36 Co3 N14 O22 |
| Calculated formula | C32 H36 Co3 N14 O22 |
| SMILES | C1(=O)c2cccc3C(=O)O[Co]45([n]23)([n]2c(C(=O)O4)cccc2C(=O)O5)O1.[nH]1c(N)[nH+]c([n]1[Co]([OH2])([n]1[nH]c([nH+]c1N)N)([OH2])([OH2])[OH2])N.O.C1(=O)c2cccc3C(=O)O[Co]45([n]23)([n]2c(C(=O)O4)cccc2C(=O)O5)O1.O |
| Title of publication | Crystal structure of tetraaquabis(3,5-diamino-4<i>H</i>-1,2,4-triazol-1-ium)cobalt(II) bis[bis(pyridine-2,6-dicarboxylato)cobaltate(II)] dihydrate |
| Authors of publication | Johnson, Atim; Mbonu, Justina; Hussain, Zahid; Loh, Wan-Sin; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| Pages of publication | m139 - m140 |
| a | 7.1499 ± 0.0002 Å |
| b | 10.8807 ± 0.0002 Å |
| c | 26.6877 ± 0.0006 Å |
| α | 90° |
| β | 90.649 ± 0.001° |
| γ | 90° |
| Cell volume | 2076.06 ± 0.08 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0281 |
| Residual factor for significantly intense reflections | 0.0244 |
| Weighted residual factors for significantly intense reflections | 0.0659 |
| Weighted residual factors for all reflections included in the refinement | 0.0681 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181907 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07 |
2240799.cif 2240799.hkl |
| 137560 | 2015-05-30 | cif/ hkl/ Adding structures of 2240799 via cif-deposit CGI script. |
2240799.cif 2240799.hkl |
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