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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 |
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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
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