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cddc77金虫 (小有名气)
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[求助]
cif文件检测出现错误，怎么解决？
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如题！错误列表如下： 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 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 PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........ ? PLAT366_ALERT_2_A Short? C(sp?)-C(sp?) Bond C17 - C18 ... 1.18 Ang. -------------------------------------------------------------------------------- Alert level B PLAT052_ALERT_1_B Info on Absorption Correction Method Missing ... ? PLAT093_ALERT_1_B No su's on H-atoms, but refinement reported as . mixed 该怎么解决啊？谢谢 |
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【答案】应助回帖
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感谢参与，应助指数 +1
linhua0402313: 金币+1, 感谢回帖交流，欢迎常来晶体板块 2012-11-07 07:50:53
cddc77: 金币+20, ★★★很有帮助, 谢谢 2012-11-07 08:19:39
感谢参与，应助指数 +1
linhua0402313: 金币+1, 感谢回帖交流，欢迎常来晶体板块 2012-11-07 07:50:53
cddc77: 金币+20, ★★★很有帮助, 谢谢 2012-11-07 08:19:39
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以上的问题都是你没有填写一些信息导致的。 在生成最终的cif文件之前要填写一些东西的。我们一般把pcf文件里面的东西填到cif里面。你这里唯一一个问题就是LAT366_ALERT_2_A Short? C(sp?)-C(sp?) Bond C17 - C18 ... 1.18 Ang. 可能要做些限制。 B类错误里面，第一个 一般是填Multi-Scan 第二个把mix改成constr。 |
2楼2012-11-06 21:58:38
cddc77
金虫 (小有名气)
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3楼2012-11-07 06:43:51