PLAT220 Type_2 Test Ueq(max)/Ueq(Min) range for non-H atoms in non-solvent

This test reports on a larger than usual U(eq) range for the specified element type in the non-solvent/anion part of the structure. Too high or too low Ueq's may be an indication for incorrectly identified atomic species (i.e. O versus N).

(http://journals.iucr.org/services/cif/checking/PLAT220.html)

例1：PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.83 Ratio

例2：PLAT220_ALERT_2_A Large Non-Solvent O Ueq(max)/Ueq(min) ... 7.95 Ratio

警告原因：非溶劑的碳原子或者氫最大溫度因子和最小溫度因子相差過大。

解決策略：一般都是末端基團(tuán)及所連的氫溫度因子過大，做無序處理即可，無法解決做合理解釋即可?；蛘呤褂谩癝IMU 0.01 0.02 3.8 $C”命令(SIMU限制在一定范圍內(nèi)的原子具有相同的位移參數(shù)，0.01 0.02必須成倍數(shù)關(guān)系)。如果是衍射數(shù)據(jù)質(zhì)量不夠好而無法得到好的修正結(jié)果，那只有重新采集數(shù)據(jù)了。

PLAT221 Type_2 Test Ueq(max)/Ueq(Min) range for non-H atoms in solvent

This test reports on a larger than usual U(eq) range for the non-hydrogen atoms solvent/anion. Too high or too low Ueq's may be an indication for incorrectly identified atomic species (i.e. Br versus Ag).

此檢查報(bào)告溶劑/陰離子中非氫原子超出范圍的U(eq)值。Ueq值過高或過低可能表明原子類型指認(rèn)錯(cuò)誤(即Br與Ag)。

(http://journals.iucr.org/services/cif/checking/PLAT221.html)

警告原因：結(jié)構(gòu)中存在U(eq)值超出范圍的非氫原子。

解決策略：檢查是否有原子指認(rèn)錯(cuò)誤，否則可能需要做無序處理。無法解決做合理解釋即可，也可以嘗試低溫收集數(shù)據(jù)。

PLAT222 Type_3 Test Uiso(max)/Uiso(Min) range for H atoms in non-solvent

This test reports on a larger than usual range of U(eq) values for hydrogen atoms in the non-solvent/anion part of the structure. Possible causes are:

1 - disorder, e.g. in t-butyl moieties.

2 - poor data, not adequate for the refinement of individual displacement parameters.

3 - Misplaced hydrogen atoms (i.e. there is no density at the position where one of the H-atoms is positioned).

(http://journals.iucr.org/services/cif/checking/PLAT222.html)

例：PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 7.78 Ratio

警告原因：非溶劑的碳原子或者氫最大溫度因子和最小溫度因子相差過大。

解決策略：一般都是末端基團(tuán)及所連的氫溫度因子過大，做無序處理即可，無法解決做合理解釋即可，也可以嘗試低溫收集數(shù)據(jù)。

PLAT223 Type_4 Test Ueq(max)/Ueq(Min) range for H atoms in solvent

This test reports on large ranges in displacement parameters for hydrogen atoms in the solvent/anion part of the structure.

此檢查報(bào)告結(jié)構(gòu)中溶劑/陰離子部分中位移參數(shù)超出范圍的氫原子。

(http://journals.iucr.org/services/cif/checking/PLAT223.html)

警告原因：溶劑/陰離子中氫最大溫度因子和最小溫度因子相差過大。

解決策略：可能需要做無序處理。若無法解決做合理解釋即可，也可以嘗試低溫收集數(shù)據(jù)。

PLAT224 Type_1 Test for difference in implicit and explicit U(eq)

This test reports on a large difference between Ueq in the CIF and the Ueq calculated from the 6 reported Uij values.

此檢查報(bào)告CIF中的Ueq與根據(jù)6個(gè)報(bào)告的Uij值計(jì)算得到的Ueq之間的巨大差異。

(http://journals.iucr.org/services/cif/checking/PLAT224.html)

警告原因：所報(bào)告的Ueq與根據(jù)6個(gè)報(bào)告的Uij值計(jì)算得到的Ueq之間存在巨大差異。

解決策略：一般不會(huì)出現(xiàn)，重新精修生成CIF即可。