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Information card for entry 8103292
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| Coordinates | 8103292.cif |
|---|
| Formula | C18 H22 Mo8 N3 Na O34 |
|---|---|
| Calculated formula | C18 H22 Mo8 N3 Na O34 |
| SMILES | [Mo]123([O])([O]456[Mo]7(O3)(=O)(=O)O[Mo]386([O]2[Mo]26([O]1[Mo]195([O]5[Mo]4(O7)(=O)(=O)[O]8[Mo]45([O]329[Mo](O1)(=O)(=O)(O4)O6)(=O)=O)=O)(=O)=O)=O)=O.O=C(O)c1cc[nH+]cc1.O=C(O)c1cc[nH+]cc1.OC(=O)c1cc[nH+]cc1.[Na+].O.O |
| Title of publication | Crystal structure of tris(4-carboxypyridinium) diaquasodium b-octamolybdate, [C6H6NO2]3[Na(H2O)2(Mo8O26)] |
| Authors of publication | Guang-Rui Yang; Wen-Hang Zhai; Bing-Tao Liu |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2012 |
| Journal volume | 227 |
| Journal issue | 1 |
| Pages of publication | 47 |
| a | 15.329 ± 0.003 Å |
| b | 13.598 ± 0.002 Å |
| c | 21.674 ± 0.004 Å |
| α | 90° |
| β | 109.345 ± 0.001° |
| γ | 90° |
| Cell volume | 4262.7 ± 1.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0436 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.091 |
| Weighted residual factors for all reflections included in the refinement | 0.095 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211175 (current) | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8103292.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8103292.cif |
| 52257 | 2012-04-09 | ../uploads/cif-deposit/cod/cif Adding structures of 8103292 via cif-deposit CGI script. |
8103292.cif |
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Users of the data should acknowledge the original authors of the
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