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Information card for entry 2021536
Preview
| Coordinates | 2021536.cif |
|---|---|
| Structure factors | 2021536.hkl |
| Original IUCr paper | HTML |
| Chemical name | (μ-Oxalato)bis{[<i>N</i>,<i>N</i>'-bis(2-oxidobenzyl-κ<i>O</i>)-<i>N</i>,<i>N</i>'-bis(pyridin-2-ylmethyl-κ<i>N</i>)ethylenediamine-κ^2^<i>N</i>,<i>N</i>']gadolinium(III)}‒methanol‒water (1/4/4) |
|---|---|
| Formula | C62 H80 Gd2 N8 O16 |
| Calculated formula | C60 H68 Gd2 N8 O12 |
| SMILES | [Gd]123456(Oc7c(C[N]3(CC[N]4(Cc3ccccc3O1)Cc1[n]6cccc1)Cc1[n]5cccc1)cccc7)[O]=C1C(=[O][Gd]34567(O1)Oc1c(C[N]4(CC[N]5(Cc4ccccc4O3)Cc3[n]7cccc3)Cc3[n]6cccc3)cccc1)O2.O.OC.O.OC |
| Title of publication | Crystal structures of binuclear complexes of gadolinium(III) and dysprosium(III) with oxalate bridges and chelating N,N′-bis(2-oxidobenzyl)-N,N′-bis(pyridin-2-ylmethyl)ethylenediamine (bbpen2−) |
| Authors of publication | Barbosa, Guilherme Augusto; Santana, Francielli Sousa; Nunes, Giovana Gioppo; Soares, Jaísa Fernandes |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 4 |
| Pages of publication | 418 |
| a | 9.8778 ± 0.0011 Å |
| b | 12.872 ± 0.0016 Å |
| c | 14.8025 ± 0.0018 Å |
| α | 69.092 ± 0.004° |
| β | 74.786 ± 0.004° |
| γ | 70.324 ± 0.004° |
| Cell volume | 1633.7 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0252 |
| Residual factor for significantly intense reflections | 0.0199 |
| Weighted residual factors for significantly intense reflections | 0.0449 |
| Weighted residual factors for all reflections included in the refinement | 0.0464 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 214086 (current) | 2019-03-12 | cif/ hkl/ Adding structures of 2021536, 2021537 via cif-deposit CGI script. |
2021536.cif 2021536.hkl |
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