赵丹_shelx单晶结构解析.pptVIP

Final R indices (gt)：R1=0.0479 Example 3: Pseudo six-fold twin K2SO4: 直接法解结构失败 真实结构： Pnma CELL 0.71073 7.4730 5.7880 10.0320 90.000 90.000 90.000 TWIN law: (-1 0 0 0 0.5 0.5 0 1.5 -0.5) (-1 0 0 0 -0.5 0.5 0 1.5 0.5) BASF 0.35 0.25 _refine_ls_R_factor_all 0.0325 _refine_ls_R_factor_gt 0.0297 _refine_ls_wR_factor_ref 0.0921 _refine_ls_wR_factor_gt 0.0904 _refine_ls_goodness_of_fit_ref 1.236 _refine_ls_restrained_S_all 1.236 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 4、Non-merohedral twin The twin operation does not belong to the Laue group or to the point group of the crystal. 双晶轴往往属于比实际晶胞更大的超晶胞，直接指标化会将晶胞定大！ Non-merohedral twin example 1: 如某正交晶系： 晶胞参数a=7.02?， b=13.98?， c=16.66? 由于2a ≈ b 形成了一个晶胞体积扩大2倍的赝四方晶胞: a=14.01?， b=14.01?， c=16.67? a’ = -0.5b, b’ = 2a, c’ = c, Non-merohedral twin example 2: Pb(C12H6O4): monoclinic, P21/c a = 13.1648(18), b = 5.3881(8), c = 14.599(2) ?, β = 95.759(2)o, R = 0.043 and wR = 0.097. Twin law (–1 0 0 0 –1 0 0.224 0 1) BASF 0.26394 HKLF 5 _refine_ls_R_factor_all 0.0672 _refine_ls_R_factor_gt 0.0431 _refine_ls_wR_factor_ref 0.0972 _refine_ls_wR_factor_gt 0.0880 _refine_ls_goodness_of_fit_ref 1.007 _refine_ls_restrained_S_all 1.007 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 5、Reticular pseudo-merohedral (Chameleon) twin RbFeO2：Orthorhombic, Pbca a=5.7568 (7), b=11.5136 (13), c=16.2827 (18) R[F2 2(F2)]= 0.053, wR(F2)=0.126, S=1.17 Jurgen Nuss, Naveed Zafar Ali, Martin Jansen, Acta Cryst. (2007). B63, 719–725 异常的系统消光 Twin matrix 三、Aperiodic crystal 分类： 1. 有/无公度调制结构（in/commensurate modulated structure） 有公度调制结构即超结构（super structure） 2. 复合结构（composite structure） 3. 准晶体（quasi crystal） 非周期结构在配位聚合物中很少见，而且以超结构居多。 1. Incommensurate modulated structure Incommensurate modulated structures have an average three-dimensionally periodic