Reporting and evaluating absolute-structure and absolute-configuration determinations
Reporting and evaluating absolute-structure and absolute-configuration determinations
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DOI：
10.1107/s0021889800007184
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发表时间：
2000-08-01
影响因子：
6.1
通讯作者：
Bernardinelli, G
中科院分区：
文献类型：
--
作者：
Flack, HD;Bernardinelli, G
详细的实际和数值信息提供了承担和评估的绝对结构和绝对配置的确定。x、Flack [Acta Cryst.（1983），A39，876- 881]参数的数值解释及其标准不确定度u用反演分辨力来解释。此外，还详细讨论了获得x（u）可靠值的条件。进一步的解释性材料提供使用的右手轴，有效的强度数据，应用于大分子结构，的危险的偏振色散错误，欧几里得归一化的空间群，检测和报告的分子对称性，对映体纯度和光学活性的解决方案。引入了新的CIF数据名称。
Detailed practical and numerical information is provided for undertaking and evaluating absolute-structure and absolute-configuration determinations. The interpretation of numerical values of x, the Flack [Acta Cryst. (1983), A39, 876- 881] parameter, and its standard uncertainty u are explained in terms of the inversion-distinguishing power. Moreover, the conditions to obtain reliable values of x(u) are detailed. Further explanatory material is provided on the use of right-handed axes, valid intensity data, the application to macromolecular structures, the dangers of polar-dispersion errors, Euclidean normalizers of space groups, the detection and reporting of molecular symmetry, enantiopurity and optical activity in solution. New CIF data names are introduced.