PLAT950 Type_5 Test for Reported and Calculated Hmax Difference (From CIF Data)

Reported (in the CIF) and Calculated (from Theta-max in CIF) Max(Hmax,-Hmin) values differ by at least one unit. Check the consistency of wavelength and reported resolution data items.

(http://journals.iucr.org/services/cif/checking/PLAT950.html)

例：PLAT950_ALERT_5_G Calculated (ThMax) and CIF-Reported Kmax Differ 2 Units

警告原因：Hmax的報(bào)道值與計(jì)算值有差異。

解決策略：一般不會(huì)出現(xiàn)，有合理解釋即可。

PLAT951 Type_5 Test for Reported and Calculated Kmax Difference (From CIF Data)

Reported (in the CIF) and Calculated (from Theta-max in CIF) Max(Kmax,-Kmin) values differ by at least one unit. Check the consistency of wavelength and reported resolution data items.

(http://journals.iucr.org/services/cif/checking/PLAT951.html)

例：PLAT951_ALERT_5_G Reported and Calculated Kmax Values Differ by .. 2

警告原因：Kmax的報(bào)道值與計(jì)算值有差異。

解決策略：一般不會(huì)出現(xiàn)，有合理解釋即可。

PLAT952 Type_5 Test for Reported and Calculated Lmax Difference (From CIF Data)

Reported (in the CIF) and Calculated (from Theta-max in CIF) Max(Lmax,-Lmin) values differ by at least one unit. Check the consistency of wavelength and reported resolution data items.

(http://journals.iucr.org/services/cif/checking/PLAT952.html)

例：PLAT952_ALERT_5_G Calculated (ThMax) and CIF-Reported Lmax Differ 2 Units

警告原因：根據(jù)CIF計(jì)算得到Lmax值和報(bào)道值不同。

解決策略：修改_diffrn_reflns_limit_l_max同報(bào)告值相同。

PLAT953 Type_1 Test for Reported (in CIF) and Actual Hmax Difference in the FCF File

Reported (in the CIF) and Actual (in the FCF) Max(Hmax,-Hmin) values differ by more than one unit. Check for data set truncation.

(http://journals.iucr.org/services/cif/checking/PLAT953.html)

警告原因：CIF中報(bào)道的Hmax值和FCF中實(shí)際的Hmax值之間存在差異。

解決策略：若使用了諸如OMIT 0 50命令截取分辨率，則刪除該命令可能可以解決。

PLAT954 Type_1 Test for Reported (in CIF) and Actual Kmax Difference in the FCF File

Reported (in the CIF) and Actual (in the FCF) Max(Kmax,-Kmin) values differ by more than one unit. Check for data set truncation.

(http://journals.iucr.org/services/cif/checking/PLAT954.html)

警告原因：CIF中報(bào)道的Kmax值和FCF中實(shí)際的Kmax值之間存在差異。

解決策略：若使用了諸如OMIT 0 50命令截取分辨率，則刪除該命令可能可以解決。

PLAT955 Type_1 Test for Reported (in CIF) and Actual Lmax Difference in the FCF file

Reported (in the CIF) and Actual (in the FCF) Max(Lmax,-Lmin) values differ by more than one unit. Check for data set truncation.

(http://journals.iucr.org/services/cif/checking/PLAT955.html)

例：PLAT955_ALERT_1_G Reported (CIF) and Actual (FCF) Lmax Differ by . 1 Units

警告原因：CIF中報(bào)道的Lmax值和FCF中實(shí)際的Lmax值之間存在差異。

解決策略：若使用了諸如OMIT 0 50命令截取分辨率，則刪除該命令可能可以解決。

PLAT956 Type_1 Test for Calculated (Theta-max) and Actual Hmax Difference in the FCF File

Calculated (From Theta-Max in the CIF) and Actual (in the FCF) Max(Hmax,-Hmin) values differ by more than one unit. Check for data set truncation.

(http://journals.iucr.org/services/cif/checking/PLAT956.html)

例：PLAT956_ALERT_1_G Calculated (ThMax) and Actual (FCF) Hmax Differ 2 Units

警告原因：最大θ角范圍內(nèi)的CIF中報(bào)道的Hmax值和FCF中實(shí)際的Hmax值之間存在差異。

解決策略：若使用了諸如OMIT 0 50命令截取分辨率，則刪除該命令可能可以解決。

PLAT957 Type_1 Test for Calculated (Theta-max) and Actual Kmax Difference in the FCF File

Calculated (From Theta-Max in the CIF) and Actual (in the FCF) Max(Kmax,-Kmin) values differ by more than one unit. Check for data set truncation.

(http://journals.iucr.org/services/cif/checking/PLAT957.html)

警告原因：最大θ角范圍內(nèi)的CIF中報(bào)道的Kmax值和FCF中實(shí)際的Kmax值之間存在差異。

解決策略：若使用了諸如OMIT 0 50命令截取分辨率，則刪除該命令可能可以解決。

PLAT958 Type_1 Test for Calculated (Theta-max) and Actual Lmax Difference in the FCF file

Calculated (From Theta-max in the CIF) and Actual (in the FCF) Max(Lmax,-Lmin) values differ by more than one unit. Check for data set truncation.

(http://journals.iucr.org/services/cif/checking/PLAT958.html)

例：PLAT958_ALERT_1_G Calculated (ThMax) and Actual (FCF) Lmax Differ 2 Units

警告原因：最大θ角范圍內(nèi)的CIF中報(bào)道的Lmax值和FCF中實(shí)際的Lmax值之間存在差異。

解決策略：若使用了諸如OMIT 0 50命令截取分辨率，則刪除該命令可能可以解決。

PLAT960 Type_3 Test for reflections with I < - 2 sigma

Multiple strongly negative intensities may be indicative for poor integration of the diffraction images. Too many negative intensities may result in higher than usual wR2 values.

(http://journals.iucr.org/services/cif/checking/PLAT960.html)

例：PLAT960_ALERT_3_G Number of Intensities with I < - 2*sig(I) ... 3 Check

警告原因：I < - 2 sigma的衍射點(diǎn)較多。

解決策略：重新還原數(shù)據(jù)。

PLAT961 Type_5 Test for absence of negative observed intensities

Generally, both positive and slightly negative intensities are expected in a data set. Resetting negative intensities to zero may bias the refinement results and the 'analysis-of-variance' as reported e.g. in the SHELXL output listing.

(http://journals.iucr.org/services/cif/checking/PLAT961.html)

例：PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... Please Check

警告原因：數(shù)據(jù)中沒有負(fù)強(qiáng)度的衍射點(diǎn)。

解決策略：一般無需處理，有合理解釋即可。

PLAT962 Type_5 Test for Input Reflections with Sig(Fo^2) = 0

Reflections with Sigma(Fo^2) = 0 are suspect and best left out of the refinement. This type of reflections will result in multiple R & S-value difference ALERTS.

(http://journals.iucr.org/services/cif/checking/PLAT962.html)

例：PLAT962_ALERT_G Number of Input Relections with Sigma(Fo^2) = 0 ???3

警告原因：數(shù)據(jù)中存在Sigma(Fo^2) = 0的衍射點(diǎn)。

解決策略：一般無需處理，有合理解釋即可。

PLAT963 Type_2 Test for both weighting parameter values zero (SHELXL)

Check unusual reported/refined zero SHELXL weight parameter values.

Note: SHELXL will not refine to negative values.

(http://journals.iucr.org/services/cif/checking/PLAT963.html)

警告原因：權(quán)重參數(shù)為0。

解決策略：可通過手動(dòng)調(diào)節(jié)其數(shù)值。