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Information card for entry 4511804
Preview
| Coordinates | 4511804.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H12 Ba3 O28 V2 |
|---|---|
| Calculated formula | C10 H12 Ba3 O28 V2 |
| SMILES | C1(=O)O[V]2(OC1=O)(OC(=O)C(=O)O[V]13(OC(=O)C(=O)O1)(OC(=O)C(=O)O3)=O)(=O)OC(=O)C(=O)O2.O.O.O.[Ba+2].[Ba+2].[Ba+2].O.O.O |
| Title of publication | Observation of Multiple Crystal-to-Crystal Transitions in a New Reduced Vanadium Oxalate Hybrid Material, Ba3[(VO)2(C2O4)5(H2O)6]·(H2O)3, Prepared via a Mild, Two-Step Hydrothermal Method |
| Authors of publication | Abeysinghe, Dileka; Smith, Mark D.; Yeon, Jeongho; Morrison, Gregory; zur Loye, Hans-Conrad |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 9 |
| Pages of publication | 4749 |
| a | 10.2354 ± 0.0019 Å |
| b | 15.455 ± 0.003 Å |
| c | 17.536 ± 0.003 Å |
| α | 90° |
| β | 98.718 ± 0.003° |
| γ | 90° |
| Cell volume | 2741.9 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0187 |
| Residual factor for significantly intense reflections | 0.0185 |
| Weighted residual factors for significantly intense reflections | 0.0429 |
| Weighted residual factors for all reflections included in the refinement | 0.0429 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.272 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179665 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/18. |
4511804.cif |
| 122871 | 2014-09-06 | cif/ Updating files of 4511803, 4511804, 4511805 Original log message: Adding full bibliography for 4511803--4511805.cif. |
4511804.cif |
| 122353 | 2014-08-22 | cif/ Adding structures of 4511803, 4511804, 4511805 via cif-deposit CGI script. |
4511804.cif |
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Users of the data should acknowledge the original authors of the
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