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shuad铜虫 (正式写手)
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[求助]
刚开始学习晶体解析，大家帮忙看看这些A类错误如何消除，谢谢！ 已有2人参与
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Alert level A EXPT005_ALERT_1_A _exptl_crystal_description is missing Crystal habit description. The following tests will not be performed. CRYSR_01 SYMM004_ALERT_1_A _symmetry_equiv_pos_as_xyz loop is missing. The symmetry equivalent positions in xyz. The following tests will not be performed. CELLZ_01,CHEMW_03,REFLT_03,SYMMG_01,SYMMG_02 ATOM002_ALERT_1_A _atom_site_label is missing Unique label identifying the atom site. ATOM003_ALERT_1_A _atom_site_fract_x is missing Fractional coordinates of atom site. ATOM004_ALERT_1_A _atom_site_fract_y is missing Fractional coordinates of atom site. ATOM005_ALERT_1_A _atom_site_fract_z is missing Fractional coordinates of atom site. TYPE100_ALERT_1_A _atom_site_label is not of type char. TYPE101_ALERT_1_A _atom_site_fract_x is not of type numb. TYPE102_ALERT_1_A _atom_site_fract_y is not of type numb. TYPE103_ALERT_1_A _atom_site_fract_z is not of type numb. ATOM007_ALERT_1_A _atom_site_aniso_label is missing Unique label identifying the atom site. GEOM001_ALERT_1_A _geom_bond_atom_site_label_1 is missing Label identifying the atom site 1. GEOM003_ALERT_1_A _geom_bond_distance is missing Distance between atom sites 1 and 2. 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.@jackdeng@lich666 |
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shuad
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2楼2018-01-27 21:14:29
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4楼2018-01-28 03:51:49
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6楼2018-01-29 14:40:58
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7楼2018-01-29 15:27:36
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fcf文件上传之后出现这些错误，麻烦帮忙看一下是什么原因，是否可以修改？谢谢 Alert level A PLAT213_ALERT_2_A Atom C19A has ADP max/min Ratio ..... 11.8 prolate PLAT922_ALERT_1_A wR2 in the CIF and FCF Differ by ............... 0.0681 Check PLAT923_ALERT_1_A S Values in the CIF and FCF Differ by ....... -1.949 Check PLAT934_ALERT_3_A Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 90 Check PLAT999_ALERT_1_A SHELXL LIST 6 Fo/Fc Unsuitable for FCF-Validation ! Error Alert level B PLAT420_ALERT_2_B D-H Without Acceptor O15 -- H15A . Please Check Alert level C PLAT230_ALERT_2_C Hirshfeld Test Diff for O6 --C2AA . 5.7 s.u. PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of O8 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of N18 Check PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.2 Note PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.00761 Ang. PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ...... 2.073 Check PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 39 Report Alert level G PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 6 Report PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 6 Report PLAT012_ALERT_1_G No _shelx_res_checksum Found in CIF ...... Please Check PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ... 0.50 Check PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size .... 0.80 mm PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large 0.10 Report PLAT187_ALERT_4_G The CIF-Embedded .res File Contains RIGU Records 2 Report PLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K) 293 Check PLAT200_ALERT_1_G Reported _diffrn_ambient_temperature ..... (K) 293 Check PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Ni3 --O2 . 6.8 s.u. And 4 other PLAT232 Alerts More ...PLAT301_ALERT_3_G Main Residue Disorder ..............(Resd 1) 6% Note PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 12 Note PLAT794_ALERT_5_G Tentative Bond Valency for Cu2 (II) . 2.19 Info PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 18 Note PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min). 2 Note PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 182 Note PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... Please Check |
8楼2018-01-29 16:14:07
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shuad9楼2018-01-29 16:35:30
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10楼2018-01-29 16:45:41
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