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：通過(guò)CIF計(jì)算得到的吸收系數(shù)和CIF中給出的不同。

解決策略：在ins文件中，將Z值和分子式正確給出，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。

解決策略：在CIF文件中“_exptl_absorpt_correction_type”項(xiàng)給出吸收校正方法即可。若未做吸收校正，此項(xiàng)填寫“none”或“?”，并將“_exptl_absorpt_correction_T_max”、“_exptl_absorpt_correction_T_min” 和“_exptl_absorpt_process_details”項(xiàng)內(nèi)容改為“?” 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中給出晶體最小尺寸。

解決策略：在_exptl_crystal_size_min項(xiàng)中給出晶體最小尺寸，單位為毫米。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中給出晶體中間尺寸。

解決策略：在_exptl_crystal_size_mid項(xiàng)中給出晶體中間尺寸，單位為毫米?；蛘咴趇ns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中給出晶體最大尺寸。

解決策略：在_exptl_crystal_size_max項(xiàng)中給出晶體最大尺寸，單位為毫米。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：進(jìn)行了球面吸收校正，未給出晶體尺寸。

解決策略：在_exptl_crystal_size_max、_exptl_crystal_size_mid、_exptl_crystal_size_min項(xiàng)下給出晶體尺寸。

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”項(xiàng)值為“none”，根據(jù)晶體尺寸和結(jié)構(gòu)自動(dòng)算出的T值推斷，晶體需要吸收校正。

解決策略：重新做吸收校正。在ins中添加“SIZE 0.10 0.11 0.12”，然后精修(調(diào)整a,b,c緊湊些，即三者之間的差值小一些)

主要注意cif文件中的以下這幾行

_exptl_absorpt_correction_type

_exptl_absorpt_correction_T_min

_exptl_absorpt_correction_T_max

這一項(xiàng)只要做了xcif就一般會(huì)自動(dòng)填'Multi-scan'，你也可根據(jù)自己的校正方法來(lái)

填。一般可能出的問(wèn)題就是這幾行填得串了行，或者T_min與T_max填反了。仔細(xì)檢查。

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”項(xiàng)值不為“none”，但最大透射因子Tmax未在“_exptl_absorpt_correction_T_max”項(xiàng)中給出。注意該值同加入SIZE命令生成的“_shelx_estimated_absorpt_T_max”有不同。

解決策略：查數(shù)據(jù)還原后的文件,比如sad.abs.從中尋找；或者在ins文件中加上命令 size a b c (abc是晶體的大小，測(cè)定時(shí)有記錄在P4P文件中，有的老師可能不給你記錄，你可以根據(jù)你的感觀填上數(shù)值如size 0.18 0.12 0.10)，然后refine一輪cif中即有此數(shù)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”項(xiàng)值不為“none”，但最小透射因子Tmin未在“_exptl_absorpt_correction_T_min”項(xiàng)中給出。

解決策略：查數(shù)據(jù)還原后的文件,比如sad.abs.從中尋找；或者在ins文件中加上命令 size a b c (abc是晶體的大小，測(cè)定時(shí)有記錄在P4P文件中，有的老師可能不給你記錄，你可以根據(jù)你的感觀填上數(shù)值如size 0.18 0.12 0.10)，然后refine一輪cif中即有此數(shù)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

解決策略: 在ins中添加“SIZE a b c”后精修，調(diào)整a b c的相應(yīng)比例