DISORDER IN THE STRUCTURE OF TRISODIUM PHOSPHOROTHIOATE DODECAHYDRATE
DISORDER IN THE STRUCTURE OF TRISODIUM PHOSPHOROTHIOATE DODECAHYDRATE
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DOI：
10.1107/s056774088200510x
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发表时间：
1982-01-01
期刊：
影响因子：
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通讯作者：
GOLDSTEIN, BM
中科院分区：
文献类型：
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作者：
GOLDSTEIN, BM
NaaPOaS: 12H20 结晶于三角空间群 R3c，a= 9.061 (2), c= 34. 34 (2)/~,(六方轴), Z= 6, V= 2441.6 A3, Dc= 1.612 Mg ma,#(Mo Ka)= 0.45 mm-~, F (000)= 1248. 326 个独立的最终 R= 0.051 观察到的反射。结构由离散的(PO3S)3-阴离子和(Naa)a+(H2O)~2基团组成。所有 Na、P 和 S 原子都位于唯一轴上。涉及所有水分子的氢键直接或通过水-阴离子相互作用连接阳离子复合物。 (POaS) α-阴离子是无序的，在由点对称 32 相关的两个方向上具有相等的占有率。阴离子热参数的评估以及低温照相衍射数据表明该无序是静态的。
NaaPOaS: 12H20 crystallizes in the trigonal space group R3c with a= 9.061 (2), c= 34. 34 (2)/~,(hexagonal axes), Z= 6, V= 2441.6 A3, Dc= 1.612 Mg ma,#(Mo Ka)= 0.45 mm-~, F (000)= 1248. Final R= 0.051 for 326 independent observed reflections. The structure consists of discrete (PO3S) 3-anions and (Naa) a+(H20)~ 2 groups. All Na, P and S atoms lie on the unique axis. Hydrogen bonds involving all water molecules link the cation complexes both directly and through water-anion interactions. The (POaS) a-anions are disordered with equal occupancy over two orientations related by the point symmetry 32. Evaluation of anion thermal parameters as well as low-temperature photographic diffraction data suggests that the disorder is static.