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Information card for entry 2226866
Preview
| Coordinates | 2226866.cif |
|---|---|
| Structure factors | 2226866.hkl |
| Original IUCr paper | HTML |
| Chemical name | Hexaaquanickel(II) tetraaquabis(μ-pyridine-2,6- dicarboxylato)bis(pyridine-2,6-dicarboxylato)trinickelate(II) octahydrate |
|---|---|
| Formula | C28 H48 N4 Ni4 O34 |
| Calculated formula | C28 H48 N4 Ni4 O34 |
| SMILES | c12cccc3C(=O)O[Ni]45([n]23)([n]2c(cccc2C(=O)O5)C(O4)=[O][Ni]([OH2])([OH2])([O]=C2c3cccc4[n]3[Ni]35([n]6c(cccc6C(=O)O5)C(=O)O3)(O2)OC4=O)([OH2])[OH2])OC1=O.[Ni]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O.O.O.O.O |
| Title of publication | Hexaaquanickel(II) tetraaquabis(μ-pyridine-2,6-dicarboxylato)bis(pyridine-2,6-dicarboxylato)trinickelate(II) octahydrate |
| Authors of publication | Safaei-Ghomi, Javad; Motieiyan, Elham; Manteghi, Faranak; Ghadermazi, Mohammad; Aghabozorg, Hossein |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 8 |
| Pages of publication | m1016 - m1017 |
| a | 20.4561 ± 0.0005 Å |
| b | 12.7587 ± 0.0003 Å |
| c | 8.8582 ± 0.0002 Å |
| α | 90° |
| β | 96.942 ± 0.001° |
| γ | 90° |
| Cell volume | 2294.98 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0367 |
| Residual factor for significantly intense reflections | 0.0274 |
| Weighted residual factors for significantly intense reflections | 0.0617 |
| Weighted residual factors for all reflections included in the refinement | 0.0637 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181189 (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 2/22/68. |
2226866.cif 2226866.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. |
2226866.cif 2226866.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226866.cif 2226866.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. | 2226866.cif 2226866.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226866.cif 2226866.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2226866.cif 2226866.hkl |
| 1553 | 2010-10-08 | cif/2/ Adding data from Acta-Cryst-E-2010_08/. |
2226866.cif |
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Users of the data should acknowledge the original authors of the
structural data.