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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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又解了一遍发现如下B.C类错误，请高手帮忙解决 Alert level B PLAT420_ALERT_2_B D-H Without Acceptor O13 -- H13A . Please Check And 2 other PLAT420 Alerts Less ... PLAT420_ALERT_2_B D-H Without Acceptor O14 -- H14B . Please Check PLAT420_ALERT_2_B D-H Without Acceptor O33 -- H33A . Please Check PLAT973_ALERT_2_B Check Calcd Positive Resid. Density on Ni2 1.60 eA-3 Alert level C PLAT234_ALERT_4_C Large Hirshfeld Difference C49 --C50 0.16 Ang. PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of O4 Check PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C50 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of N11 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of N20 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 ............... 0.0083 Ang. PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C45 - C50 . 1.41 Ang. PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ... -1.349 Report PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 39 Report PLAT976_ALERT_2_C Check Calcd Resid. Dens. 1.03A From O13 -0.43 eA-3 PLAT976_ALERT_2_C Check Calcd Resid. Dens. 1.09A From O13 -0.43 eA-3 PLAT978_ALERT_2_C Number C-C Bonds with Positive Residual Density. 0 Info @我想更懂你29 |
11楼2018-01-29 20:41:01
shuad
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2楼2018-01-27 21:14:29
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