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[求助]
A类B类问题，求指导 已有2人参与
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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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4楼2016-01-15 23:49:02
xwnail2003
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感谢参与，应助指数 +1
liudanna: 金币+2, ★有帮助 2016-01-15 21:02:06
感谢参与，应助指数 +1
liudanna: 金币+2, ★有帮助 2016-01-15 21:02:06
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3楼2016-01-15 21:01:57
forever1706
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