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Information card for entry 2312547
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| Coordinates | 2312547.cif |
|---|---|
| Structure factors | 2312547.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tetrabutylammonium aqua[<i>N</i>-(2,4,6-trimethylphenyl)oxamato]erbium(III)–dimethylsulfoxide–water (1/3/1.5) |
|---|---|
| Formula | C66 H106 Er N5 O17.5 S3 |
| Calculated formula | C66 H106 Er N5 O17.524 S3 |
| Title of publication | Crystal structure and cryomagnetic study of a mononuclear erbium(III) oxamate inclusion complex. |
| Authors of publication | Araujo Junior, Cleber R.; Oliveira, Willian X. C.; Pinheiro, Carlos B.; Pedroso, Emerson F.; Nunes, Wallace C.; Almeida, Adriele A de; Knobel, Marcelo; Julve, Miguel; Pereira, Cynthia L. M. |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | 8 |
| a | 15.3967 ± 0.0001 Å |
| b | 30.6741 ± 0.0002 Å |
| c | 16.0612 ± 0.0001 Å |
| α | 90° |
| β | 90.172 ± 0.001° |
| γ | 90° |
| Cell volume | 7585.35 ± 0.08 Å3 |
| Cell temperature | 220 ± 2 K |
| Ambient diffraction temperature | 220 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0424 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.0962 |
| Weighted residual factors for all reflections included in the refinement | 0.1005 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 293365 (current) | 2024-07-11 | cif/ hkl/ Adding structures of 2312547 via cif-deposit CGI script. |
2312547.cif 2312547.hkl |
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Users of the data should acknowledge the original authors of the
structural data.