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lbn0201

铁虫 (初入文坛)

[求助] 如何解决这类错误。

SYMM001_ALERT_1_A _symmetry_cell_setting is missing
The cell setting should be one of the following
* triclinic
* monoclinic
* orthorhombic
* tetragonal
* rhombohedral
* trigonal
* hexagonal
* cubic
The following tests will not be performed.
SYMMS_01,SYMMS_02
EXPT005_ALERT_1_A _exptl_crystal_description is missing
Crystal habit description.
The following tests will not be performed.
CRYSR_01
DIFF003_ALERT_1_A _diffrn_measurement_device_type is missing
Diffractometer make and type. Replaces _diffrn_measurement_type.
THETM01_ALERT_3_A The value of sine(theta_max)/wavelength is less than 0.550
Calculated sin(theta_max)/wavelength = 0.5314
PLAT043_ALERT_1_A Calculated and Reported Mol. Weight Differ by .. 162.19 Check
PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 100.63 %
PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........ Please Do !
PLAT183_ALERT_1_A Missing _cell_measurement_reflns_used value .... Please Do !
PLAT184_ALERT_1_A Missing _cell_measurement_theta_min value ...... Please Do !
PLAT185_ALERT_1_A Missing _cell_measurement_theta_max value ...... Please Do !
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张在永

木虫 (正式写手)

大部分手动填写,有一个分子式写错了,改正就可,还有一个可能是omit命令造成的

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相信自己
4楼2016-03-16 06:09:23
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潘潘帅哥

新虫 (小有名气)

很多都是在CIF里面填一填就能消除的

发自小木虫IOS客户端
2楼2016-03-15 23:17:48
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etongtong

铁杆木虫 (著名写手)

▄︻┻┳═一................................................
3楼2016-03-16 03:16:46
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