Ab initio crystal structure determination of β-sodium acetate from powder data

被引：15
|
作者：
Helmholdt, RB [1 ]
Sonneveld, EJ [1 ]
Schenk, H [1 ]
机构：
[1] Univ Amsterdam, Crystallog Lab, NL-1018 WV Amsterdam, Netherlands
来源：
ZEITSCHRIFT FUR KRISTALLOGRAPHIE | 1998年 / 213卷 / 11期
关键词：
D O I：
10.1524/zkri.1998.213.11.596
中图分类号：
O7 [晶体学];
学科分类号：
0702 ; 070205 ; 0703 ; 080501 ;
摘要：
The crystal structure of beta-sodium acetate, NaC2H3O2, has been determined from X-ray powder diffraction data. Grid search and Rietveld refinement have been used to determine the structure. The crystal symmetry is orthorhombic (space group Pmn2(I), Z = 2) and the unit cell parameters are a = 3.4517(5) Angstrom, b = 9.9123(11) Angstrom and c = 5.1864(6) Angstrom. Soft constraints have been applied to the molecule. The final RF value obtained was 7.5%.
引用
收藏
页码：596 / 598
页数：3
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