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用DIAMOND操作会引起CIF文件的改动吗
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用DIAMOND操作会引起CIF文件的改动吗 我没动过CIF文件，原来没A级错误的，现在又有了，而且CIF文件属性时间显示后被修改过,谁遇到过这种情况？ 部分多出来的A级错误 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 EXPT001_ALERT_1_A _exptl_crystal_density_diffrn is missing Density calculated from unit cell and contents (Mg m-3). The following tests will not be performed. DENSD_01,DENSX_01 DIFF001_ALERT_1_A _diffrn_radiation_type is missing The radiation type should contain one of the following * 'Cu K\a' * 'Mo K\a' * 'Ag K\a' * neutron * synchrotron The following tests will not be performed. ABSMU_01,ABSTM_02,CRYSS_01,RADNW_01 DIFF002_ALERT_1_A _diffrn_radiation_wavelength is missing Radiation wavelength (A). The following tests will not be performed. RADNW_01,REFLT_03,REFNR_01,THETM_01 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 CELL006_ALERT_1_A _cell_measurement_temperature is missing Measurement temperature (K). The following tests will not be performed. CELLK_01 EXPT004_ALERT_1_A _exptl_absorpt_coefficient_mu is missing Linear absorption coefficient (mm-1). The following tests will not be performed. ABSMU_01,ABSTM_02 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. DIFF007_ALERT_1_A _diffrn_reflns_number is missing Total number of reflections measured. The following tests will not be performed. REFLG_01,REFLT_01 REFL001_ALERT_1_A _reflns_number_total is missing Number of symmetry-independent reflections. The following tests will not be performed. REFLT_01,REFLT_02,REFLT_03,REFNR_01 REFL002_ALERT_1_A _reflns_number_gt is missing Number of reflections > sigma threshold. The following tests will not be performed. REFLG_01,REFLT_02 REFL004_ALERT_1_A _reflns_threshold_expression is missing Sigma expression for F, F2 or I threshold. The following tests will not be performed. REFLE_01 DIFF008_ALERT_1_A _diffrn_reflns_theta_max is missing Maximum theta of measured reflections. The following tests will not be performed REFLT_03,REFNR_01,THETM_01 DIFF013_ALERT_1_A _diffrn_reflns_limit_h_min is missing Minimum h index of measured data. The following tests will not be performed REFLL_01 DIFF014_ALERT_1_A _diffrn_reflns_limit_h_max is missing Maximum h index of measured data. The following tests will not be performed REFLL_01 DIFF015_ALERT_1_A _diffrn_reflns_limit_k_min is missing Minimum k index of measured data. The following tests will not be performed REFLL_01 DIFF016_ALERT_1_A _diffrn_reflns_limit_k_max is missing Maximum k index of measured data. The following tests will not be performed REFLL_01 DIFF017_ALERT_1_A _diffrn_reflns_limit_l_min is missing Minimum l index of measured data. The following tests will not be performed REFLL_01 DIFF018_ALERT_1_A _diffrn_reflns_limit_l_max is missing Maximum l index of measured data. The following tests will not be performed REFLL_01 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. REFI001_ALERT_1_A _refine_ls_structure_factor_coef is missing The structure factor coefficient should be one of the following * Inet * Fsqd * F The following tests will not be performed FCOEF_01 |
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3楼2009-08-19 21:18:05
forrest9745
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4楼2009-08-19 21:38:35
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