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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) |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2021536.html
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