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liudanna

铜虫 (正式写手)

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虫号: 1494718
注册: 2011-11-16
性别: MM
专业: 仿生学

[求助] A类B类问题，求指导已有2人参与

Alert level A
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.
SHFSU01_ALERT_2_A  The absolute value of parameter shift to su ratio > 0.20
         Absolute value of the parameter shift to su ratio given 0.290
         Additional refinement cycles may be required.
PLAT078_ALERT_1_A No H-atoms, but _solution_hydrogens reported as       geom Check
PLAT079_ALERT_1_A No H-atoms, but _hydrogen_treatment reported as    mixed Check
PLAT080_ALERT_2_A Maximum Shift/Error ............................    0.29 Why ?
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 !
PLAT211_ALERT_2_A ADP of Atom O30    is N.P.D. or (nearly) 2D ...    Please Check
And 3 other PLAT211 Alerts
PLAT211_ALERT_2_A ADP of Atom C51    is N.P.D. or (nearly) 2D ...    Please Check
PLAT211_ALERT_2_A ADP of Atom C70    is N.P.D. or (nearly) 2D ...    Please Check
PLAT211_ALERT_2_A ADP of Atom C27    is N.P.D. or (nearly) 2D ...    Please Check

PLAT213_ALERT_2_A Atom O69          has ADP max/min Ratio .....       5.3 oblate
And 2 other PLAT213 Alerts
PLAT213_ALERT_2_A Atom C21          has ADP max/min Ratio .....       5.1 oblate
PLAT213_ALERT_2_A Atom C80          has ADP max/min Ratio .....       5.1 oblate

PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of .       381 Ang3
Alert level B
PLAT043_ALERT_1_B Calculated and Reported Mol. Weight Differ by ..    107.13 Check
PLAT051_ALERT_1_B Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .    8.93 %
PLAT213_ALERT_2_B Atom O14          has ADP max/min Ratio .....       4.8 oblate
And 3 other PLAT213 Alerts
PLAT213_ALERT_2_B Atom O49          has ADP max/min Ratio .....       4.2 oblate
PLAT213_ALERT_2_B Atom O71          has ADP max/min Ratio .....       5.0 prolat
PLAT213_ALERT_2_B Atom C11          has ADP max/min Ratio .....       4.9 prolat

PLAT342_ALERT_3_B Low Bond Precision on  C-C Bonds ............... 0.03588 Ang.
自己只能解决前面填cif即可去掉的问题，已检查空间群没有问题，为什么还要这么多非正定，还要结构里有很多Q峰值大于3，如题求指导

BP~707~D1`97QSH($[]STAF.png

[ Last edited by linhua0402313 on 2016-1-15 at 16:52 ]

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