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Information card for entry 4119585
Preview
| Coordinates | 4119585.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H15 N2 O10 S2 Sc |
|---|---|
| Calculated formula | C19 H15 N2 O10 S2 Sc |
| Title of publication | H3O2 Bridging Ligand in a Metal-Organic Framework. Insight into the Aqua-Hydroxo\λeftarrow\ρightarrowHydroxyl Equilibrium: A Combined Experimental and Theoretical Study |
| Authors of publication | Richard F. D'Vries; Victor A. de la Peña-O'Shea; Natalia Snejko; Marta Iglesias; Enrique Gutiérrez-Puebla; M. Angeles Monge |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 5782 - 5792 |
| a | 15.1476 ± 0.0016 Å |
| b | 9.9236 ± 0.001 Å |
| c | 14.1593 ± 0.0015 Å |
| α | 90° |
| β | 102.873 ± 0.002° |
| γ | 90° |
| Cell volume | 2074.9 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.126 |
| Residual factor for significantly intense reflections | 0.069 |
| Weighted residual factors for significantly intense reflections | 0.1571 |
| Weighted residual factors for all reflections included in the refinement | 0.2018 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178966 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/95. |
4119585.cif |
| 103745 | 2014-03-06 | cif/ Adding structures of 4119585 via cif-deposit CGI script. |
4119585.cif |
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Users of the data should acknowledge the original authors of the
structural data.