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小木蟲論壇-學術科研互動平臺 » 材料區(qū) » 晶體 » 晶體解析 » 晶體A類錯誤，怎么修改
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魏連通銀蟲 (小有名氣)
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[求助]
晶體A類錯誤，怎么修改 已有2人參與
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數(shù)據(jù) 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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