PLAT071 Type_1 Test for uninterpretable labels

The CIF contains labels posing problems for PLATON/CHECK. Example: label HN1 with no scattering type information supplied. Validation is aborted.

(http://journals.iucr.org/services/cif/checking/PLAT071.html)

警告原因：有原子標(biāo)記不易理解。

解決策略：將原子標(biāo)記改成“元素種類”+“序號(hào)”的格式。

PLAT072 Type_2 Test for extreme first weighting parameter (SHELXL)

The first parameter on the SHELXL weighting line has an exceptionally large value. This may indicate either improper reflection s.u.'s or an unresolved problem such as missed twinning.

(http://journals.iucr.org/services/cif/checking/PLAT072.html)

警告原因：權(quán)重因子中第一個(gè)數(shù)值較大，可能由于某些點(diǎn)擬合誤差較大或者孿晶。

解決策略：OMIT掉誤差較大的點(diǎn)或者按孿晶精修。

PLAT073 Type_1 Test for inconsistency 'constr' versus 'H-Atoms refined'

The structure contains refined hydrogen atoms. However the data item _refine_ls_hydrogen_treatment has the value 'constr'. The value 'mixed' is more appropriate.

(http://journals.iucr.org/services/cif/checking/PLAT073.html)

警告原因：結(jié)構(gòu)中有氫原子被精修，CIF中_hydrogen_treatment項(xiàng)為constr。

解決策略：CIF中_hydrogen_treatment項(xiàng)為mixed。

PLAT074 Type_1 Test for Occupancy equal 0.0

The CIF contains an atom with occupacy less than 0.0001

(http://journals.iucr.org/services/cif/checking/PLAT074.html)

警告原因：CIF中包含原子占有率約為0.

解決策略：仔細(xì)檢查結(jié)構(gòu)模型，刪除占有率為0的原子或者改正結(jié)構(gòu)模型。

PLAT075 Type_1 Test for Occupancy greater than 1.0

The CIF contains an atom with Occupancy greater than 1.0.

(http://journals.iucr.org/services/cif/checking/PLAT075.html)

警告原因：某原子占有率遠(yuǎn)大于1。

解決策略：一般都是誤改，將改原子占有率改成正常值即可。

PLAT076 Type_1 Test for Occupancy less than 1.0 for atom on special position

The CIF contains an atom sitting on a special position with occupancy specified as less than 1.0. This is often an error and the result of the confusion of the notions 'occupancy' and 'population parameter'. The first should be 1.0 for a fully occupied site. The latter multiplies the site-symmetry with the occupancy. Thus, for a fully occupied site on a mirror plane the site-symmetry will be 0.5 * 1.0 = 0.5.

Note: a wrong occupancy number will lead to an incorrect expected chemical formula.

(http://journals.iucr.org/services/cif/checking/PLAT076.html)

警告原因：特殊位置上原子占有率小于1。

解決策略：一般都是誤改，將改原子占有率改成正常值即可。

PLAT077 Type_4 Test for Non-Integral # of atoms in Unit Cell

The unit-cell contains a non-integer number of atoms of a given atom type. Valid reasons include partially occupied (solvent) sites and substitutional disorder.

(http://journals.iucr.org/services/cif/checking/PLAT077.html)

警告原因：?jiǎn)伟杏蟹钦麛?shù)的原子。

解決策略：檢查一下是否有原子誤改了占有率并改正。否則需有合理解釋，如部分溶劑或者取代無(wú)序等等。

PLAT078 Type_1 Test for inconsistency 'geom' versus 'no H-Atoms'

The structure contains no hydrogen atoms. However the data item _atom_sites_solution_hydrogen had the value 'geom'. This value is likely the SHELXL default and should be replaced by '.'.

(http://journals.iucr.org/services/cif/checking/PLAT078.html)

警告原因：結(jié)構(gòu)中不存在氫原子，但是_atom_sites_solution_hydrogen值為'geom'.。

解決策略：檢查是否遺忘加氫，否則將_atom_sites_solution_hydrogen值改為句點(diǎn)'.'。將_solution_hydrogens項(xiàng)和_hydrogen_treatment 項(xiàng)改成none

PLAT079 Type_1 Test for inconsistency 'mixed' versus 'no H-Atoms'

The structure contains no hydrogen atoms. However the data item _refine_ls_hydrogen_treatment has the value 'mixed'. This value is likely the SHELXL default and should be replaced by '.'.

(http://journals.iucr.org/services/cif/checking/PLAT079.html)

警告原因：結(jié)構(gòu)中不存在氫原子，但是_atom_sites_solution_hydrogen值為'geom'.。

解決策略：檢查是否遺忘加氫，否則將_atom_sites_solution_hydrogen值改為句點(diǎn)'.'。將_solution_hydrogens項(xiàng)和_hydrogen_treatment 項(xiàng)改成none

PLAT080 Type_2 Test maximum shift/error

Convergence of the refinement is proved with a close to zero shift/error value for all refined parameters. Such a convergence is easily achieved with a few additional refinement cycles at little cost.

Note: Some SHELXL-97 versions do not allow for negative Flack parameter values. Convergence in such a case may be never reached because the Flack parameter value is reset to zero.

(http://journals.iucr.org/services/cif/checking/PLAT080.html)

例：PLAT080_ALERT_2_A Maximum Shift/Error ..... 0.37

警告原因：精修偏移值較大(數(shù)據(jù)不收斂)。

解決策略：增加精修輪數(shù)(即將ins中L.S.后的數(shù)值改大)再精修，如果不行需要檢查結(jié)構(gòu)模型是否有問(wèn)題，是否存在非正定，末端甲基類似基團(tuán)是否存在旋轉(zhuǎn)等。