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小木虫论坛-学术科研互动平台 » 材料区 » 晶体 » 晶体解析 » 求助如何修改A类错误！！！~~~有悬赏
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田心456

金虫 (小有名气)

[求助] 求助如何修改A类错误！！！~~~有悬赏 已有1人参与

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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1楼 2012-04-20 11:00:10
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huahua1216
linhua0402313: , 欢迎回帖交流 2012-04-20 12:24:15
引用回帖:
2楼: Originally posted by gy at 2012-04-20 11:15:39:
很多是信息没填写，补上就好了

3楼2012-04-20 11:25:42
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gy

至尊木虫 (正式写手)

【答案】应助回帖

★
感谢参与，应助指数 +1
lichun1210: 金币+1, 辛苦~ 2012-04-20 12:01:22
很多是信息没填写，补上就好了
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2楼2012-04-20 11:15:39
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yytsnake

至尊木虫 (职业作家)

【答案】应助回帖

★
感谢参与，应助指数 +1
linhua0402313: 金币+1, 感谢回帖交流！ 2012-04-20 15:23:55
谁给生成的CIF？一般不会有这么多A，需人为填写的也不会有这许多。还是找个明白人重新精修一下就可以了。
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4楼2012-04-20 13:29:04
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sdujjt

木虫 (正式写手)

【答案】应助回帖

★
感谢参与，应助指数 +1
linhua0402313: 金币+1, 感谢回帖交流！ 2012-04-20 15:24:06
做一下xcif应该可以解决一大部分
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生命像一条大河
5楼2012-04-20 13:35:36
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