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Information card for entry 2206572
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| Coordinates | 2206572.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | Barium vanadate chloride |
|---|---|
| Chemical name | Pentabarium tris(vanadate) chloride |
| Formula | Ba5 Cl O12 V3 |
| Calculated formula | Ba5 Cl O12 V3 |
| SMILES | [Ba+2].[Ba+2].O=[V]([O-])([O-])[O-].[Ba+2].[Ba+2].[Cl-].O=[V]([O-])([O-])[O-].[Ba+2].[V](=O)([O-])([O-])[O-] |
| Title of publication | Apatite-type Ba~5~(VO~4~)~3~Cl |
| Authors of publication | Roh, Yun-Ho; Hong, Seung-Tae |
| Journal of publication | Acta Crystallographica, Section E |
| Year of publication | 2005 |
| Journal volume | 61 |
| Journal issue | 8 |
| Pages of publication | i140 - i142 |
| a | 10.5565 ± 0.0001 Å |
| b | 10.5565 ± 0.0001 Å |
| c | 7.7584 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 748.76 ± 0.014 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 4 |
| Space group number | 176 |
| Hermann-Mauguin space group symbol | P 63/m |
| Hall space group symbol | -P 6c |
| Residual factor for all reflections | 0.02 |
| Residual factor for significantly intense reflections | 0.015 |
| Weighted residual factors for all reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.0344 |
| Weighted residual factors for all reflections included in the refinement | 0.0344 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.4614 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277834 (current) | 2022-09-14 | cif/ Added space group information derived from the space group operation list using the 'cif_filter' program. |
2206572.cif |
| 176774 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/20. |
2206572.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2206572.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2206572.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2206572.cif |
| 326 | 2008-04-03 | Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site. |
2206572.cif |
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Users of the data should acknowledge the original authors of the
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