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tritiger

铜虫 (职业作家)

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专业: 有机化学

[求助] A 级错误修正

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
SYMM003_ALERT_1_A  _symmetry_space_group_name_H-M is missing
         Space-group symbol, including unique axis.
         The following tests will not be performed.
         CELLZ_01,CHEMW_03,REFLT_03,SYMMG_01,SYMMG_02
CELL003_ALERT_1_A  _cell_measurement_reflns_used is missing
         Number of reflections used to measure unit cell.
CELL004_ALERT_1_A  _cell_measurement_theta_min is missing
         Minimum theta of reflections used to measure unit cell.
         The following tests will not be performed.
         CELLT_01
CELL005_ALERT_1_A  _cell_measurement_theta_max is missing
         Maximum theta of reflections used to measure unit cell.
         The following tests will not be performed.
         CELLT_01
EXPT005_ALERT_1_A  _exptl_crystal_description is missing
         Crystal habit description.
         The following tests will not be performed.
         CRYSR_01
EXPT009_ALERT_1_A  No crystal dimensions have been given.
         The following tests will not be performed.
         CRYSS_01,CRYSS_02
EXPT108_ALERT_1_A  The magnitudes of the crystal dimensions do not
         match the min, mid and max definitions
EXPT010_ALERT_1_A  _exptl_crystal_colour (_pd_char_colour for powder) is missing
         Crystal colour.
         The following tests will not be performed.
         CRYSC_01
DIFF003_ALERT_1_A  _diffrn_measurement_device_type is missing
         Diffractometer make and type. Replaces _diffrn_measurement_type.
DIFF005_ALERT_1_A  _diffrn_measurement_method is missing
         Mode of intensity measurement and scan.
DIFF019_ALERT_1_A  _diffrn_standards_number is missing
         Number of standards used in measurement.
DIFF020_ALERT_1_A  _diffrn_standards_interval_count and
         _diffrn_standards_interval_time are missing. Number of measurements
         between standards or time (min) between standards.
DIFF022_ALERT_1_A  _diffrn_standards_decay_% is missing
         Percentage decrease in standards intensity.
ABSTY01_ALERT_1_A  The absorption correction should be one of the following
         *  none
         *  analytical
         *  integration
         *  numerical
         *  gaussian
         *  empirical
         *  psi-scan
         *  multi-scan
         *  refdelf
         *  sphere
         *  cylinder
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 2.316
         Additional refinement cycles may be required.
PLAT053_ALERT_1_A Minimum Crystal Dimension Missing (or Error) ...       ?
PLAT054_ALERT_1_A Medium  Crystal Dimension Missing (or Error) ...       ?
PLAT055_ALERT_1_A Maximum Crystal Dimension Missing (or Error) ...       ?
PLAT080_ALERT_2_A Maximum Shift/Error ............................    2.32
PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........       ?
PLAT761_ALERT_1_A CIF Contains no X-H Bonds ......................       ?
PLAT762_ALERT_1_A CIF Contains no X-Y-H or H-Y-H Angles ..........       ?

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古人说：“人无远虑，必有近忧”李敖说：“人有近忧，才有远虑”我说：“人有远虑，才有近忧”

1楼 2011-10-28 17:37:23

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

megasomega

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【答案】应助回帖

★ ★ ★
tritiger(金币+10): 能否说下详细步骤 2011-10-30 11:39:06
lichun1210(金币+2): 感谢回帖交流~ 2011-11-11 10:52:40
drg1984(金币+1): 欢迎来晶体版发帖交流问题！ 2011-11-11 10:52:40

PLAT080_ALERT_2_A Maximum Shift/Error 多做几十轮最小二乘法可解决
其他错误是cif信息不完整，用encifer软件在cif里填完整就行了