24小时热门版块排行榜

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

wangyufang868

金虫 (小有名气)

应助: 0 (幼儿园)
金币: 370.5
帖子: 114
在线: 89.7小时
虫号: 510395
注册: 2008-02-24
专业: 配位化学

[求助] A类错误如何解决？

SYMMG02_ALERT_1_A       The _symmetry_equiv_pos_as_xyz values are inconsistent
                  with the H-M symbol given
         From the CIF: _symmetry_equiv_pos_as_xyz
                                          x, y, z
                                          -x, y+1/2, -z+1/2
                                          -x, -y, -z
                                          x, -y-1/2, z-1/2
         These symops generate the Hall space group symbol -p_2ybc
         From the CIF: _symmetry_space_group_name_H-M    pc
         From the xyz: _symmetry_space_group_name_H-M    p_1_21/c_1
                  ALERT    4 symops in cif,    2 symops generated
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......    0.923
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......       O4
PLAT316_ALERT_2_A Too many H on C in C=N Moiety in Main Residue ..       C10

回复此楼