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Information card for entry 2241277
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| Coordinates | 2241277.cif |
|---|---|
| Structure factors | 2241277.hkl |
| Original IUCr paper | HTML |
| Common name | erbium 4-chloro-3-nitrobenzoate dimethyl sulfoxide |
|---|---|
| Chemical name | Poly[hexakis(μ~2~-4-chloro-3-nitrobenzoato-κ^2^<i>O</i>:<i>O</i>')bis(dimethyl sulfoxide-κ<i>O</i>)dierbium(III)] |
| Formula | C46 H30 Cl6 Er2 N6 O26 S2 |
| Calculated formula | C46 H30 Cl6 Er2 N6 O26 S2 |
| SMILES | [Er]1234([O]=S(C)C)([O]=C(O[Er]567([O]=S(C)C)([O]=C(O4)c4cc(N(=O)=O)c(Cl)cc4)[O]=C(O[Er]([O]=C(O5)c4cc(N(=O)=O)c(Cl)cc4)([O]=S(C)C)([O]=C(O6)c4cc(N(=O)=O)c(Cl)cc4)OC(=[O]7)c4cc(N(=O)=O)c(Cl)cc4)c4cc(N(=O)=O)c(Cl)cc4)c4cc(N(=O)=O)c(Cl)cc4)[O]=C(O[Er]([O]=C(O1)c1cc(N(=O)=O)c(Cl)cc1)([O]=S(C)C)(OC(=O)c1cc(N(=O)=O)c(Cl)cc1)(OC(=O)c1cc(N(=O)=O)c(Cl)cc1)([O]=C(O2)c1cc(N(=O)=O)c(Cl)cc1)OC(=[O]3)c1cc(N(=O)=O)c(Cl)cc1)c1cc(N(=O)=O)c(Cl)cc1 |
| Title of publication | Crystal structures of two erbium(III) complexes with 4-aminobenzoic acid and 4-chloro-3-nitrobenzoic acid |
| Authors of publication | Smith, Graham; Lynch, Daniel E. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | 1457 - 1461 |
| a | 8.2408 ± 0.0003 Å |
| b | 12.404 ± 0.0008 Å |
| c | 15.3409 ± 0.001 Å |
| α | 111.443 ± 0.006° |
| β | 98.063 ± 0.004° |
| γ | 96.684 ± 0.004° |
| Cell volume | 1421.04 ± 0.16 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0761 |
| Residual factor for significantly intense reflections | 0.0666 |
| Weighted residual factors for significantly intense reflections | 0.1722 |
| Weighted residual factors for all reflections included in the refinement | 0.1813 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181913 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241277.cif 2241277.hkl |
| 170162 | 2015-11-07 | cif/ hkl/ Adding structures of 2241276, 2241277 via cif-deposit CGI script. |
2241277.cif 2241277.hkl |
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Users of the data should acknowledge the original authors of the
structural data.