check cif Alert 问答.docVIP

1.问：在使用checkCIF service进行投稿前检查时，出现了如下的几个alert，想请教该怎么改进。尤其是 两个C类问题！ Alert level C PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C16 H24 O3 --------------------------------------------------------------------------------Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 273 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 273 K PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C18 -------------------------------------------------------------------------------- 0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? 答：在CIF文件中加_symmetry_space_group_name_Hall 具体如下: 1）是加在 _symmetry_space_group_name_H-M 之后 例如: _symmetry_space_group_name_H-M P 21/c _symmetry_space_group_name_Hall -P 2ybc 2）该符号在checkcif后的网页的左上方找. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C16 H24 O3 分子重心不在单胞内, 要平移或对称操作后, 使得大部分原子的分数坐标都在单胞内,即大部分原子的坐标都 是正分数,而不是1.xxx或 -0.xxxx 具体可在.ins中加 move 指令或在xp中用 sgen. 操作完毕后要重新修正到收敛,产生新的.cif. alert G可不理. 第一个加上空间群一列 第二个ms分子没在单胞内移动 2.cif A错误 PLAT307_ALERT_2_A Isolated Metal Atom (Unusual !) ................ Pb1_d PLAT307_ALERT_2_A Iso