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tritiger

铜虫 (职业作家)

[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”
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megasomega

银虫 (正式写手)

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drg1984(金币+1): 欢迎来晶体版发帖交流问题! 2011-11-11 10:52:46
如果要将晶体发表在acta e,填好cif文件里面的信息是基本要求,
如果不发acta e,多做几十轮最小二乘法,再将晶体的数据整理出来列成表就OK啦,其他可以不管
5楼2011-10-31 00:42:14
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ljmmarise

至尊木虫 (著名写手)

【答案】应助回帖

★
木瓜少爷(金币+1): 鼓励回帖交流~ 2011-10-28 18:00:53
tritiger(金币+5): 先谢谢。我找找,如果能找全,就再给你些 2011-10-28 23:39:00
这些东西只要填到cif文件中即可,也许你可以再pcf文件中找到这些。
2楼2011-10-28 17:42:15
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tritiger

铜虫 (职业作家)

引用回帖:
2楼: Originally posted by ljmmarise at 2011-10-28 17:42:15:
这些东西只要填到cif文件中即可,也许你可以再pcf文件中找到这些。

当是看到这么多A级错误,吓得我不敢看了。
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”
3楼2011-10-28 23:39:38
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megasomega

银虫 (正式写手)

【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
4楼2011-10-29 11:10:16
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