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

代平

新虫 (小有名气)

应助: 0 (幼儿园)
金币: 247.6
散金: 43
帖子: 223
在线: 42.9小时
虫号: 1037216
注册: 2010-06-07

[求助] 求解晶体解析中的问题

测了个晶体，出现了好几个错误，我也不懂晶体精修方面的知识，那位大侠帮帮忙解决一下，感激不尽！！！
这是check CIF的结果：
Alert level A
DENSX01_ALERT_1_A  The ratio of the calculated to measured crystal density
         lies outside the range 0.80 <> 1.20
         Calculated density =    1.977
         Measured density =    0.000
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, -z+1/2
                                          -x, -y, -z
                                          x, -y, z-1/2
         These symops generate the Hall space group symbol -p_2yc
         From the CIF: _symmetry_space_group_name_H-M    p-1
         From the xyz: _symmetry_space_group_name_H-M    p_1_2/c_1
                  ALERT    4 symops in cif,    2 symops generated
________________________________________
Alert level B
SYMMS02_ALERT_1_B  No unit-cell angle should be equal to 90 for a triclinic
         cell
         Cell    14.8138 6.4171 7.0081
         Angles 90.0000 90.7950 90.0000
PLAT057_ALERT_3_B Correction for Absorption Required RT(exp) ...    1.25
PLAT093_ALERT_1_B No su's on H-atoms, but refinement reported as .    mixed
________________________________________
Alert level C
ABSTY03_ALERT_1_C  The _exptl_absorpt_correction_type has been given as none.
         However values have been given for Tmin and Tmax. Remove
         these if an absorption correction has not been applied.
  From the CIF: _exptl_absorpt_correction_T_min 0.627
  From the CIF: _exptl_absorpt_correction_T_max 0.785
PLAT120_ALERT_1_C Reported SPGR P-1    Inconsistent with Explicit    P2/c
PLAT230_ALERT_2_C Hirshfeld Test Diff for N1    --  C3    ..    6.80 su
PLAT242_ALERT_2_C Check Low    Ueq as Compared to Neighbors for       Cd1
________________________________________
Alert level G
PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension .       1
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #       4
         O1  -CD1 -O1  -C7 129.50  0.40 2.555 1.555 1.555 1.555

回复此楼