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| Content Provider | Royal Society of Chemistry (RSC) |
|---|---|
| Author | Jones, D. W. Curry, N. A. |
| Copyright Year | 1971 |
| Abstract | The positions of the five crystallographically independent hydrogen atoms in the mineral brushite, CaHPO4,2H2O, which crystallizes with Z= 4 in the non-centrosymmetric monoclinic space group la(Cs4), have been established by neutron-diffraction analysis based on 632 independent reflexions from synthetic crystals. Anisotropic three-dimensional least-squares refinement of all the atoms in the structure to R 0·033 gives final estimated standard deviations of 0·002 for calcium ions, ca. 0·006 for phosphorus and oxygen atoms, and 0·010–0·015 Å for hydrogen atoms. The final Fourier difference synthesis shows no significant spurious peaks and there is no evidence that any hydrogen atom occupies several sites; the anionic hydrogen is 1·00(1)Å from O(1), which has the longest [1·608(6)Å] P–O bond. The two water molecules co-ordinate somewhat differently; both are essentially coplanar with the oxygen atoms to which they are hydrogen bonded, but water (2) has an unusually long bond of 3·09 Å to water (1). The other four distinct hydrogen bonds in the structure, which closely resembles that of the arsenic analogue, pharmacolite, have O ⋯ O lengths ranging from 2·68 to 2·83 Å. |
| Starting Page | 3725 |
| Ending Page | 3729 |
| Page Count | 5 |
| File Format | |
| ISSN | 00224944 |
| Volume Number | 0 |
| Journal | Journal of the Chemical Society A: Inorganic, Physical, Theoretical |
| DOI | 10.1039/J19710003725 |
| Language | English |
| Publisher | Royal Society of Chemistry |
| Access Restriction | Open |
| Subject Keyword | Gang of Youths Hydrogen bond Mineral Brushite Monoclinic crystal system Space group Calcium Phosphorus Oxygen Covalent bond Arsenic Pharmacolite |
| Content Type | Text |
| Resource Type | Article |
| Subject | Physical and Theoretical Chemistry Inorganic Chemistry |
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