CheckCIF-PLAT770-779
PLAT770 Type_2 Test for suspect C-H bonds in CIF (Not caught otherwise)
Report on unusual C-H bonds not caught in other tests.
(http://journals.iucr.org/services/cif/checking/PLAT770.html)
例:PLAT770_ALERT_2_A Suspect C-H Bond in CIF: C14 -- H16D .. 1.31 Ang.
警告原因:C14-H16D键键长值可疑。
解决策略:检查无序处理是否正确,删除氢重新加氢。
PLAT771 Type_2 Test for suspect N-H bonds in CIF (Not caught otherwise)
Report on unusual N-H bonds not caught in other tests.
(http://journals.iucr.org/services/cif/checking/PLAT771.html)
警告原因:N-H键键长值可疑。
解决策略:对其键长进行限制。
PLAT772 Type_2 Test for suspect O-H bonds in CIF (Not caught otherwise)
Report on unusual O-H bonds not caught in other tests.
Note: Exceptions can be H-atoms in acid O..H..O bridges or in H5O2+ (Hydronium) species.
(http://journals.iucr.org/services/cif/checking/PLAT772.html)
例:PLAT772_ALERT_2_A Suspect O-H Bond in CIF: O3 -- H31 .. 2.22 Ang.
警告原因:O3-H31键键长值可疑。
解决策略:对其键长进行限制。
PLAT773 Type_2 Test for suspect C-C bonds in CIF (Not caught otherwise)
Report on unusual C-C bonds, possibly not caught in other tests. Exceptions include C-C distances of around 1.75 Ang. in e.g. 1,2-dicarba-closo-dodecaborane.
(http://journals.iucr.org/services/cif/checking/PLAT773.html)
例:PLAT773_ALERT_2_A Suspect C-C Bond in CIF: C2 -- C1.. 1.78 Ang.
警告原因:C2-C1键键长值可疑。
解决策略:对其键长进行限制。
PLAT774 Type_1 Test for too large / erroneous bond distance
Likely Erroneous Bond Entry.
(http://journals.iucr.org/services/cif/checking/PLAT774.html)
例1:PLAT774_ALERT_1_B Suspect X-Y Bond in CIF: SR1 -- SR1.. 4.61 Ang.
例2:PLAT774_ALERT_1_C Suspect X-Y Bond in CIF: MO1 -- K1 .. 3.70 Ang.
警告原因:SR1-SR1(例1)/MO1-K1(例2)键键长可疑。
解决策略:可以不处理,有合理解释即可。若非要处理,可以在CIF中将相应键长这一行删除。
PLAT775 Type_1 Test for too large / erroneous Contact distance
Likely Erroneous Contact Entry.
(http://journals.iucr.org/services/cif/checking/PLAT775.html)
警告原因:结构中有某个或某些键键长可疑。
解决策略:可以不处理,有合理解释即可。若非要处理,可以在CIF中将相应键长这一行删除。
PLAT776 Type_1 Test for too large / erroneous H-Bond D-H distance
Likely Erroneous D-H Entry.
(http://journals.iucr.org/services/cif/checking/PLAT776.html)
警告原因:结构中有某个或某些键键长可疑。
解决策略:可以不处理,有合理解释即可。若非要处理,可以在CIF中将相应键长这一行删除。
PLAT777 Type_2 Check for N..H..X+ bonds in CIF
Report N-H distance in special N..H..X+ bonds. The N .. X distance is expected to be shorter than in a standard hydrogen bond.
(https://journals.iucr.org/services/cif/checking/PLAT777.html)
警告原因:结构中有某个或某些键键长可疑。
解决策略:可以不处理,有合理解释即可。若非要处理,可以在CIF中将相应键长这一行删除。
PLAT778 Type_2 Check for O..H..X+ bonds in CIF
Report O-H distance in special O..H..X+ bonds. The O .. X distance is expected to be shorter than in a standard hydrogen bond.
(https://journals.iucr.org/services/cif/checking/PLAT778.html)
警告原因:结构中有某个或某些键键长可疑。
解决策略:可以不处理,有合理解释即可。若非要处理,可以在CIF中将相应键长这一行删除。
PLAT779 Type_4 Test for suspect Angle in CIF (Not caught otherwise)
Possibly erroneous (Bond)angle less than 45 degree. The angle might be considered for elimination from the CIF when irrelevant. This ALERT can also be triggered when the assigned occupancy factors are incorrect.
(http://journals.iucr.org/services/cif/checking/PLAT779.html)
例:PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 32.00 Deg.
警告原因:键角值可疑。
解决策略:多是由于无序处理不好导致连通性不正常,重新无序处理精修生成cif文件。