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Information card for entry 2241276
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| Coordinates | 2241276.cif |
|---|---|
| Structure factors | 2241276.hkl |
| Original IUCr paper | HTML |
| Common name | erbium(III) 4-aminobenzoate trihydrate |
|---|---|
| Chemical name | Bis(μ~2~-4-aminobenzoato-κ^2^<i>O</i>:<i>O</i>')bis[bis(4-aminobenzoato-κ^2^<i>O</i>,<i>O</i>')diaquaerbium(III)] dihydrate |
| Formula | C42 H48 Er2 N6 O18 |
| Calculated formula | C42 H48 Er2 N6 O18 |
| SMILES | c1(ccc(cc1)N)C1=[O][Er]23([OH2])([OH2])([O]=C(c4ccc(cc4)N)O2)(O1)[O]=C(c1ccc(cc1)N)O[Er]12([OH2])([OH2])([O]=C(c4ccc(cc4)N)O1)([O]=C(c1ccc(cc1)N)O2)[O]=C(c1ccc(cc1)N)O3.O.O |
| 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 | 9.0332 ± 0.0005 Å |
| b | 10.9363 ± 0.0006 Å |
| c | 12.6194 ± 0.0006 Å |
| α | 89.015 ± 0.004° |
| β | 72.105 ± 0.005° |
| γ | 74.814 ± 0.005° |
| Cell volume | 1142.21 ± 0.11 Å3 |
| Cell temperature | 200 ± 1 K |
| Ambient diffraction temperature | 200 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.033 |
| Residual factor for significantly intense reflections | 0.0286 |
| Weighted residual factors for significantly intense reflections | 0.0552 |
| Weighted residual factors for all reflections included in the refinement | 0.0584 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| 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. |
2241276.cif 2241276.hkl |
| 170162 | 2015-11-07 | cif/ hkl/ Adding structures of 2241276, 2241277 via cif-deposit CGI script. |
2241276.cif 2241276.hkl |
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