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Information card for entry 2228482
Preview
| Coordinates | 2228482.cif |
|---|---|
| Structure factors | 2228482.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(μ-2,2'-disulfanediyldibenzoato)bis[aqua(2,2'-bipyridine)nickel(II)] |
|---|---|
| Formula | C48 H36 N4 Ni2 O10 S4 |
| Calculated formula | C48 H36 N4 Ni2 O10 S4 |
| SMILES | c12ccccc1SSc1c(cccc1)C(=O)O[Ni]13([n]4ccccc4c4[n]1cccc4)[O]=C(c1c(SSc4c(cccc4)C(=O)O[Ni]45([n]6ccccc6c6[n]4cccc6)[O]=C2O5)cccc1)O3.O.O |
| Title of publication | Bis(μ-2,2'-disulfanediyldibenzoato)bis[aqua(2,2'-bipyridine)nickel(II)] |
| Authors of publication | Liu, Zhengming; Qu, Botao; Yu, Jianghua; Yuan, Limin; Liu, Wenlong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | m1563 |
| a | 13.498 ± 0.004 Å |
| b | 16.769 ± 0.005 Å |
| c | 10.238 ± 0.003 Å |
| α | 90° |
| β | 93.196 ± 0.004° |
| γ | 90° |
| Cell volume | 2313.7 ± 1.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0387 |
| Residual factor for significantly intense reflections | 0.0291 |
| Weighted residual factors for significantly intense reflections | 0.0746 |
| Weighted residual factors for all reflections included in the refinement | 0.0798 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181205 (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 2/22/84. |
2228482.cif 2228482.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. |
2228482.cif 2228482.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228482.cif 2228482.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. | 2228482.cif 2228482.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228482.cif 2228482.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228482.cif 2228482.hkl |
| 5792 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228482, 2228483, 2228484, 2228485, 2228486, 2228487, 2228488, 2228489, 2228490, 2228491 via cif-deposit CGI script. |
2228482.cif |
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Users of the data should acknowledge the original authors of the
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