CheckCIF-PLAT760-764

PLAT760_ALERT_1_G CIF Contains no Torsion Angles

(http://journals.iucr.org/services/cif/checking/PLAT760.html)

警告原因：CIF文件中缺少扭角信息。

解决策略：在ins中添加conf命令，并精修。

PLAT761 Type_1 Test for the presence of at least one X-H in the CIF

The CIF contains no X-H Bonds. This might be caused by not using the SHELXL instruction BOND $H. Inclusion is required by Acta Cryst. but not necessarily so by other journals.

(http://journals.iucr.org/services/cif/checking/PLAT761.html)

例：PLAT761_ALERT_1_A CIF Contains no X-H Bonds ...................... ?

警告原因：CIF中缺少X-H键信息(含氢原子的键长和键角信息)。

解决策略：将ins中BOND改为BOND $H并精修重新生成CIF文件。

PLAT762 Type_1 Test for at least one X-Y-H or H-Y-H entry in the CIF

The CIF contains no X-Y-H or H-Y-H bond angles. This might be caused by not using the SHELXL instruction BOND $H. Those data should also be supplied when H-atoms are introduced on calculated positions and/or refined riding on their carrier atom. Inclusion is required by Acta Cryst. but not necessarily so by other journals.

(http://journals.iucr.org/services/cif/checking/PLAT762.html)

例：PLAT762_ALERT_1_A CIF Contains no X-Y-H or H-Y-H Angles .......... ?

警告原因：CIF中缺少X-Y-H或H-Y-H键角信息(含氢原子的键长和键角信息)。

解决策略：将ins中BOND改为BOND $H并精修重新生成CIF文件。

PLAT763 Type_1 Test for missing bonds in CIF

Bond list in CIF likely incomplete.

(http://journals.iucr.org/services/cif/checking/PLAT763.html)

警告原因：CIF记录中记录的键长信息不完整。

解决策略：一般不会出现，重新精修生成CIF即可。

PLAT764 Type_4 Test for overcomplete bonds in CIF

The CIF contains more bonds than the unique set, indicating redundancy. An example is redundancy due to the inclusion of symmetry related bonds.

(http://journals.iucr.org/services/cif/checking/PLAT764.html)

例：PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd)

警告原因：CIF记录中记录的键长信息过多，多是由于对称操作的原因。

解决策略：在CIF中将对称操作引起的键长删除即可。