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Information card for entry 2230974
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| Coordinates | 2230974.cif |
|---|---|
| Structure factors | 2230974.hkl |
| Original IUCr paper | HTML |
| Chemical name | tricalcium manganese bis(sulfate) hexahydroxide trihydrate |
|---|---|
| Formula | Ca3 H12 Mn O17 S2 |
| Calculated formula | Ca3 H12 Mn O17 S2 |
| SMILES | S(=O)(=O)([O-])[O-].[Mn](O)(O)(O)(O)(O)O.O.S(=O)(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2].O.O |
| Title of publication | Redetermination of despujolsite, Ca~3~Mn^4+^(SO~4~)~2~(OH)~6~.3H~2~O |
| Authors of publication | Barkley, Madison C.; Yang, Hexiong; Evans, Stanley H.; Downs, Robert T.; Origlieri, Marcus J. |
| Journal of publication | Acta Crystallographica, Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | i47 - i48 |
| a | 8.5405 ± 0.0005 Å |
| b | 8.5405 ± 0.0005 Å |
| c | 10.8094 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 682.81 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 190 |
| Hermann-Mauguin space group symbol | P -6 2 c |
| Hall space group symbol | P -6c -2c |
| Residual factor for all reflections | 0.0312 |
| Residual factor for significantly intense reflections | 0.0235 |
| Weighted residual factors for significantly intense reflections | 0.0459 |
| Weighted residual factors for all reflections included in the refinement | 0.048 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181886 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/09 |
2230974.cif 2230974.hkl |
| 181231 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/09. |
2230974.cif 2230974.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2230974.cif 2230974.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230974.cif 2230974.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230974.cif 2230974.hkl |
| 24286 | 2011-08-19 | ../uploads/cif-deposit/cod/hkl Adding Fobs of 2230974 via cif-deposit CGI script. |
2230974.cif 2230974.hkl |
| 24285 | 2011-08-19 | ../uploads/cif-deposit/cod/cif Adding structures of 2230974 via cif-deposit CGI script. |
2230974.cif |
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Users of the data should acknowledge the original authors of the
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