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在线: 340.3小时
虫号: 3334447
注册: 2014-07-22
性别: GG
专业: 环境化学

[求助] 晶体精修出现很多A类错误，请指导怎么解决，谢谢已有1人参与

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 3.681
         Additional refinement cycles may be required.
PLAT043_ALERT_1_A Calculated and Reported Mol. Weight Differ by ..    853.58 Check
PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .    80.22 %
PLAT080_ALERT_2_A Maximum Shift/Error ............................    3.68 Why ?
PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........    Please Do !
PLAT211_ALERT_2_A ADP of Atom O1    is N.P.D. or (nearly) 2D ...    Please Check
And 9 other PLAT211 Alerts
More ...PLAT213_ALERT_2_A Atom N26          has ADP max/min Ratio .....       5.5 prolat
And 5 other PLAT213 Alerts
Less ...
PLAT213_ALERT_2_A Atom C14          has ADP max/min Ratio .....       6.5 prolat
PLAT213_ALERT_2_A Atom C30          has ADP max/min Ratio .....       9.4 oblate
PLAT213_ALERT_2_A Atom C40          has ADP max/min Ratio .....       5.4 prolat
PLAT213_ALERT_2_A Atom C71          has ADP max/min Ratio .....       6.1 prolat
PLAT213_ALERT_2_A Atom C75          has ADP max/min Ratio .....       5.7 oblate

PLAT214_ALERT_2_A Atom F20    (Anion/Solvent) ADP max/min Ratio       9.0 oblate
PLAT353_ALERT_3_A Long N-H (N0.87,N1.01A)  N38 - H13_a  ..    1.41 Ang.
PLAT431_ALERT_2_A Short Inter HL..A  Contact F22 ..  N38    ..    2.20 Ang.
PLAT431_ALERT_2_A Short Inter HL..A  Contact F24 ..  N38    ..    2.30 Ang.

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