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Information card for entry 2019651
Preview
| Coordinates | 2019651.cif |
|---|---|
| Structure factors | 2019651.hkl |
| Original IUCr paper | HTML |
| Chemical name | Calcium pyrophosphate monohydrate |
|---|---|
| Formula | Ca2 H2 O8 P2 |
| Calculated formula | Ca2 H2 O8 P2 |
| SMILES | [O-]P(=O)([O-])OP(=O)([O-])[O-].O.[Ca+2].[Ca+2] |
| Title of publication | Structure of the calcium pyrophosphate monohydrate phase (Ca~2~P~2~O~7~·H~2~O): towards understanding the dehydration process in calcium pyrophosphate hydrates |
| Authors of publication | Gras, Pierre; Ratel-Ramond, Nicolas; Teychéné, Sébastien; Rey, Christian; Elkaim, Erik; Biscans, Béatrice; Sarda, Stéphanie; Combes, Christèle |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| a | 10.16 ± 0.14 Å |
| b | 6.97 ± 0.05 Å |
| c | 10.77 ± 0.1 Å |
| α | 90° |
| β | 114.4 ± 0.4° |
| γ | 90° |
| Cell volume | 695 ± 13 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0812 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for all reflections included in the refinement | 0.1334 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181866 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/96. |
2019651.cif 2019651.hkl |
| 180864 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/96. |
2019651.cif 2019651.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019651.cif 2019651.hkl |
| 121793 | 2014-08-09 | cif/ hkl/ Adding structures of 2019651 via cif-deposit CGI script. |
2019651.cif 2019651.hkl |
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Users of the data should acknowledge the original authors of the
structural data.