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魏连通

银虫 (小有名气)

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虫号: 3414650
注册: 2014-09-13
性别: GG
专业: 应用有机化学

[求助] 晶体A类错误，怎么修改已有2人参与

数据
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 1.607
         Additional refinement cycles may be required.
PLAT043_ALERT_1_A Calculated and Reported Mol. Weight Differ by .. 1367.00 Check
PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .    59.02 %
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 ............................    1.61 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 !
PLAT602_ALERT_2_A VERY LARGE Solvent Accessible VOID(S) in Structure       ! Info
Alert level B
PLAT035_ALERT_1_B _chemical_absolute_configuration info  Not given    Please Do !
PLAT094_ALERT_2_B Ratio of Maximum / Minimum Residual Density ....    6.19 Report
PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) .......       O6W Check
PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) .......       O8W Check

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