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[求助]
求助如何修改A类错误！！！~~~有悬赏 已有1人参与
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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 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 REFI003_ALERT_1_A _refine_ls_R_factor_gt is missing R factor of F for reflections > threshold. The following tests will not be performed RFACG_01 REFI005_ALERT_1_A _refine_ls_wR_factor_ref is missing R factor of coefficient for refinement reflections. The following tests will not be performed RFACR_01 REFI007_ALERT_1_A _refine_ls_goodness_of_fit_ref is missing Goodness of fit S for refinement reflections. The following tests will not be performed GOODF_01 REFI009_ALERT_1_A _refine_ls_number_reflns is missing Number of reflections used in refinement. The following test will not be performed REFNR_01 REFI010_ALERT_1_A _refine_ls_number_parameters is missing Number of parameters refined. The following tests will not be performed REFNR_01 REFI011_ALERT_1_A _refine_ls_weighting_scheme is missing The weighting scheme should be one of the following * sigma * calc The following tests will not be performed WEIGH_01 REFI014_ALERT_1_G _refine_ls_hydrogen_treatment is missing Code for H-atom treatment. The following tests will not be performed HYDTR_01 REFI015_ALERT_1_A _refine_ls_shift/su_max is missing Maximum shift/s.u. ratio after final refinement cycle. The following tests will not be performed SHFSU_01 REFI017_ALERT_1_A _refine_diff_density_max is missing Maximum value of final difference map (e A-3). The following tests will not be performed DIFMN_01,DIFMX_01,DIFMX_02 REFI018_ALERT_1_A _refine_diff_density_min is missing Minimum value of final difference map (e A-3). The following tests will not be performed DIFMN_01,DIFMN_02,DIFMN_03 SYMM005_ALERT_1_A _symmetry_equiv_pos_as_xyz contains invalid data. n.b. Symops such as 'x+0.5,y+0.5,z' are not allowed. They should be 'x+1/2,y+1/2,z'. The following tests will not be performed. CELLZ_01,CHEMW_03,REFLT_03,SYMMG_01,SYMMG_02 SYMM005_ALERT_1_A _symmetry_equiv_pos_as_xyz contains invalid data. n.b. Symops such as 'x+0.5,y+0.5,z' are not allowed. They should be 'x+1/2,y+1/2,z'. The following tests will not be performed. CELLZ_01,CHEMW_03,REFLT_03,SYMMG_01,SYMMG_02 GEOM001_ALERT_1_A _geom_bond_atom_site_label_1 is missing Label identifying the atom site 1. GEOM006_ALERT_1_A _geom_angle_atom_site_label_2 is missing Label identifying the atom site 2. GEOM007_ALERT_1_A _geom_angle_atom_site_label_3 is missing Label identifying the atom site 3. 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 PLAT023_ALERT_3_A Resolution (too) Low [sin(theta)/Lambda < 0.6].. 0.00 Deg. PLAT025_ALERT_1_A Hmin..Lmax Data Incomplete or Missing .......... ? PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.000 PLAT037_ALERT_1_A _diffrn_reflns_theta_full .......... Not Given . ? PLAT038_ALERT_1_A _diffrn_measured_fraction_theta_max Not Given . ? PLAT039_ALERT_1_A _diffrn_measured_fraction_theta_full Not Given . ? PLAT044_ALERT_1_A Calculated and Reported Dx Differ .............. ? PLAT050_ALERT_1_A Absorption Coefficient mu Missing .............. ? PLAT086_ALERT_2_A Unsatisfactory S Value (Too Low or Not Given) .. 0.00 PLAT091_ALERT_1_A No Wavelength found in CIF - 0.71073 Ang Assumed ? PLAT095_ALERT_1_A No Residual Density Maximum Given .............. ? PLAT096_ALERT_1_A No Residual Density Minimum Given .............. ? PLAT197_ALERT_1_A Missing _cell_measurement_temperature ? PLAT198_ALERT_1_A Missing _diffrn_ambient_temperature ? 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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xiaoshan1988
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