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Information card for entry 7208205
Preview
| Coordinates | 7208205.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H46 Ba O28 S2 |
|---|---|
| Calculated formula | C34 H46 Ba O28 S2 |
| SMILES | [Ba](OS(=O)(=O)c1c(OC)ccc(c2c(=O)c3c(oc2)cc(O)c(OC)c3O)c1)([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].S(=O)(=O)([O-])c1c(OC)ccc(c2c(=O)c3c(oc2)cc(O)c(OC)c3O)c1.O.O.O |
| Title of publication | Four 3D metal‒organic frameworks derived from barium(ii) and isoflavonesulfonate ligands |
| Authors of publication | Zhang, Zun-Ting; Wang, Qiu-Ya; Li, Wu-Wu; Meng, Qing-Hua; Zhang, Xue-Ling |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 15 |
| Pages of publication | 5042 |
| a | 7.237 ± 0.001 Å |
| b | 8.322 ± 0.001 Å |
| c | 37.233 ± 0.007 Å |
| α | 93.16 ± 0.01° |
| β | 93.7 ± 0.01° |
| γ | 90.82 ± 0.01° |
| Cell volume | 2234 ± 0.6 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 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 | 0.07 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.1019 |
| Weighted residual factors for all reflections included in the refinement | 0.1151 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 189184 (current) | 2016-12-18 | cif/7 (antanas@echidna.ibt.lt) Marking attached hydrogen atoms in entries 7050593, 7208202, 7208205, 7205897. |
7208205.cif |
| 180413 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/82. |
7208205.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7208205.cif |
| 64220 | 2012-08-11 | cif/ Adding structures of 7208202, 7208203, 7208204, 7208205 via cif-deposit CGI script. |
7208205.cif |
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