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Information card for entry 2225422
Preview
| Coordinates | 2225422.cif |
|---|---|
| Structure factors | 2225422.hkl |
| Original IUCr paper | HTML |
| Chemical name | Poly[(dimethylformamide)(μ~4~-2,2'-sulfanediyldibenzoato)nickel(II)] |
|---|---|
| Formula | C34 H30 N2 Ni2 O10 S2 |
| Calculated formula | C34 H30 N2 Ni2 O10 S2 |
| SMILES | [Ni]1234([O]=CN(C)C)[Ni]5([O]=CN(C)C)([O]=C(O1)c1ccccc1Sc1ccccc1C1=[O][Ni]6([O]=CN(C)C)[Ni](O1)([O]=CN(C)C)[O]=C(O6)c1ccccc1Sc1ccccc1C(=[O]4)O5)(OC(=[O]3)c1c(cccc1)Sc1ccccc1C(=O)[O-])[O]=C(O2)c1c(cccc1)Sc1ccccc1C(=O)[O-] |
| Title of publication | Poly[(dimethylformamide)(μ~4~-2,2'-sulfanediyldibenzoato)nickel(II)] |
| Authors of publication | Xie, Jiang-Bo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 4 |
| Pages of publication | m368 |
| a | 8.5196 ± 0.0002 Å |
| b | 10.524 ± 0.0002 Å |
| c | 11.0138 ± 0.0003 Å |
| α | 67.241 ± 0.001° |
| β | 79.041 ± 0.0011° |
| γ | 71.796 ± 0.001° |
| Cell volume | 862.33 ± 0.04 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0556 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.0703 |
| Weighted residual factors for all reflections included in the refinement | 0.0785 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181175 (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 2/22/54. |
2225422.cif 2225422.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. |
2225422.cif 2225422.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2225422.cif 2225422.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. | 2225422.cif 2225422.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2225422.cif 2225422.hkl |
| 1157 | 2010-05-06 | hkl/ Adding Fobs data for the recent IUCr deposition. |
2225422.cif 2225422.hkl |
| 1144 | 2010-05-03 | cif/2/ Adding CIFs from Acta-Cryst-E-2010_04/ deposition. |
2225422.cif |
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Users of the data should acknowledge the original authors of the
structural data.