24小时热门版块排行榜

返回列表

当前主题已经存档。

【有奖交流】积极回复本帖子，参与交流，就有机会分得作者 forrest9745 的 1 个金币

forrest9745

金虫 (正式写手)

应助: 0 (幼儿园)
金币: 2029.6
散金: 10
红花: 3
帖子: 441
在线: 70.6小时
虫号: 514005
注册: 2008-02-28
性别: GG
专业: 高分子合成化学

[交流] 用DIAMOND操作会引起CIF文件的改动吗

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

回复此楼