CheckCIF-PLAT051-060

PLAT051 Type_1 Test for difference mu(cif) with mu(calc) [%]

In the ideal case, both data items should be the same within a small tolerance. If not, the reason should be clear.

Note: A significant difference may occur when no elemental mu values are specified on SHELXL .ins DISP records in case of synchrotron based data.

(http://journals.iucr.org/services/cif/checking/PLAT051.html)

例：PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 98.29 %

警告原因：通过CIF计算得到的吸收系数和CIF中给出的不同。

解决策略：在ins文件中，将Z值和分子式正确给出，再精修生CIF文件即可。

PLAT052 Type_1 Test for specification absorption correction method [0,1]

The treatment/method of absorption (correction) should be given explicitly. Set _exptl_absorpt_correction_type to 'none' when no correction is done. Other recognized values are 'psi-scan', 'empirical', 'multi-scan', 'refdelf', 'analytical', 'numerical', 'gaussian'.

(http://journals.iucr.org/services/cif/checking/PLAT052.html)

例：PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing .. ?

警告原因：吸收校正方法缺失。

解决策略：在CIF文件中“_exptl_absorpt_correction_type”项给出吸收校正方法即可。若未做吸收校正，此项填写“none”或“?”，并将“_exptl_absorpt_correction_T_max”、“_exptl_absorpt_correction_T_min” 和“_exptl_absorpt_process_details”项内容改为“?” 即可。

PLAT053 Type_1 Test for specification xtal_dimension_min [0,1]

The smallest crystal dimension should be supplied in the CIF. The expected value should be a real number (i.e. not 0.35mm)

(http://journals.iucr.org/services/cif/checking/PLAT053.html)

例：PLAT053_ALERT_1_A Minimum Crystal Dimension Missing (or Error) ... ?

警告原因：未在CIF中给出晶体最小尺寸。

解决策略：在_exptl_crystal_size_min项中给出晶体最小尺寸，单位为毫米。或者在ins中添加SIZE指令后精修。

PLAT054 Type_1 Test for specification xtal_dimension_mid [0,1]

The medium crystal dimension should be supplied in the CIF. The expected value should be a real number (i.e. not 0.35mm)

(http://journals.iucr.org/services/cif/checking/PLAT054.html)

例：PLAT054_ALERT_1_A Medium  Crystal Dimension Missing (or Error) ..?

警告原因：未在CIF中给出晶体中间尺寸。

解决策略：在_exptl_crystal_size_mid项中给出晶体中间尺寸，单位为毫米。或者在ins中添加SIZE指令后精修。

PLAT055 Type_1 Test for specification xtal_dimension_max [0,1]

The largest crystal dimension should be supplied in the CIF. The expected value should be a real number (i.e. not 0.35mm)

(http://journals.iucr.org/services/cif/checking/PLAT055.html)

例：PLAT055_ALERT_1_A Maximum Crystal Dimension Missing (or Error) ... ?

警告原因：未在CIF中给出晶体最大尺寸。

解决策略：在_exptl_crystal_size_max项中给出晶体最大尺寸，单位为毫米。或者在ins中添加SIZE指令后精修。

PLAT056 Type_1 Test for specification xtal_radius [0,1]

Spherical correction for absorption is reported. The radius used is not supplied.

(http://journals.iucr.org/services/cif/checking/PLAT056.html)

警告原因：进行了球面吸收校正，未给出晶体尺寸。

解决策略：在_exptl_crystal_size_max、_exptl_crystal_size_mid、_exptl_crystal_size_min项下给出晶体尺寸。

PLAT057 Type_3 Test for correction for absorption needed

You have indicated that an absorption correction has not been applied. (_exptl_absorpt_correction_type 'none'). However, the predicted values of Tmin & Tmax, based on the crystal dimensions given in the CIF, are sufficiently unequal that absorption effects appear to be significant. Therefore, the application of a suitable absorption correction would appear to be required. Also check that the crystal dimensions given in the CIF do represent the actual crystal dimensions as closely as possible. Inaccuracies here can lead to a poor prediction of Tmin & Tmax and give rise to these alerts. It should normally be possible to estimate the crystal dimensions to 2 decimal places. Rough estimates to only 1 decimal place may be too inaccurate to provide reliable estimates of Tmin & Tmax.

(http://journals.iucr.org/services/cif/checking/PLAT057.html)

例：PLAT057_ALERT_3_C Correction for Absorption Required RT(exp) ... 1.11

警告原因：“_exptl_absorpt_correction_type”项值为“none”，根据晶体尺寸和结构自动算出的T值推断，晶体需要吸收校正。

解决策略：重新做吸收校正。在ins中添加“SIZE 0.10 0.11 0.12”，然后精修(调整a,b,c紧凑些，即三者之间的差值小一些)

主要注意cif文件中的以下这几行

_exptl_absorpt_correction_type

_exptl_absorpt_correction_T_min

_exptl_absorpt_correction_T_max

这一项只要做了xcif就一般会自动填'Multi-scan'，你也可根据自己的校正方法来

填。一般可能出的问题就是这几行填得串了行，或者T_min与T_max填反了。仔细检查。

PLAT058 Type_1 Test for specification Tmax [0,1]

The Maximum transmission factor should be specified in the case a correction for absorption was done. This is NOT the value that is calculated automatically with SHELXL when a SIZE instruction is given in the SHELXL instruction file. The values reported by SHELXL represent the EXPECTED correction range. Some correction packages (e.g. SADABS) will provide only one 'relative- correction-factor'. In such cases, Tmax should be given as Tmax-expected and Tmin = relative-correction-factor * Tmax.

(http://journals.iucr.org/services/cif/checking/PLAT058.html)

例：PLAT058_ALERT_1_A Maximum Transmission Factor Missing ............ ?

警告原因：“_exptl_absorpt_correction_type”项值不为“none”，但最大透射因子Tmax未在“_exptl_absorpt_correction_T_max”项中给出。注意该值同加入SIZE命令生成的“_shelx_estimated_absorpt_T_max”有不同。

解决策略：查数据还原后的文件,比如sad.abs.从中寻找；或者在ins文件中加上命令 size a b c (abc是晶体的大小，测定时有记录在P4P文件中，有的老师可能不给你记录，你可以根据你的感观填上数值如size 0.18 0.12 0.10)，然后refine一轮cif中即有此数值。填入“_exptl_absorpt_correction_T_max”值即可。

PLAT059 Type_1 Test for specification Tmin [0,1]

The Minimum transmission factor should be specified in case a correction for absorption was done. This is NOT the value that is calculated automatically with SHELXL when a SIZE instruction is given in the SHELXL instruction file. The values reported by SHELXL represent the EXPECTED correction range. Some correction packages (e.g. SADABS) will provide only one 'relative-correction-factor'. In such cases, Tmax should be given as Tmax-expected and Tmin = relative-correction-factor * Tmax.

(http://journals.iucr.org/services/cif/checking/PLAT059.html)

例：PLAT059_ALERT_1_A Minimum Transmission Factor Missing ............ ?

警告原因：“_exptl_absorpt_correction_type”项值不为“none”，但最小透射因子Tmin未在“_exptl_absorpt_correction_T_min”项中给出。

解决策略：查数据还原后的文件,比如sad.abs.从中寻找；或者在ins文件中加上命令 size a b c (abc是晶体的大小，测定时有记录在P4P文件中，有的老师可能不给你记录，你可以根据你的感观填上数值如size 0.18 0.12 0.10)，然后refine一轮cif中即有此数值。填入_exptl_absorpt_correction_T_min值即可。

PLAT060 Type_4 RR Test

see IUCR WEB-Pages

(http://journals.iucr.org/services/cif/checking/PLAT060.html)

例：PLAT060_ALERT_4_A Ratio Tmax/Tmin (Exp-to-Rep) (too) Large…3.49

解决策略: 在ins中添加“SIZE a b c”后精修，调整a b c的相应比例