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

sunflower111

木虫 (著名写手)

参天木子

应助: 8 (幼儿园)
金币: 1912.4
散金: 842
红花: 1
帖子: 2529
在线: 155.8小时
虫号: 513149
注册: 2008-02-27
性别: GG
专业: 催化化学

[交流] 【求助】求助几个A类错误已有3人参与

PLAT601 Type_2 Test for (Unreported) solvent accessible voids

PLAT043 Type_1 Test for MolWeight
  Note: atomic weights used in the calculation of the molecular weight are
  taken from Inorg. Chim. Acta 217 (1994) 217-218 which deviate in a few cases
  slightly from the older values used in SHELXL97-2.

PLAT051 Type_1 Test for difference mu(cif) with mu(calc) [%]
In the ideal case, both data items should be the same within a small
tolerance. If not, the reason should be clear.

PLAT093 Type_1 Test for inconsistency 'mixed' versus 'no refined H'
  The 'mixed' type Hydrogen atom refinement is reported (SHELXL-97 default).
However, no Hydrogen atoms with freely refined positions are found in the
CIF. Likely, the value 'constr' for '_refine_ls_hydrogen_treatment' will
be more appropriate (e.g. when all Hydrogen atoms have been refined in
the riding mode on their carrier atom).
PLAT122 Type_1 Test for ? _symmetry_space_group_name_H-M
Symmetry in the CIF should be provided both explicitly with a
  _symmetry_equiv_pos_as_xyz loop and implicitly with
  _symmetry_space_group_name_H-M.
  Test for missing (i.e. ?) _symmetry_space_group_name_H-M symbol.

回复此楼