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qiushui12

木虫 (著名写手)

应助: 17 (小学生)
金币: 3183.4
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帖子: 1079
在线: 896.8小时
虫号: 341040
注册: 2007-04-08
性别: GG
专业: 金属有机化学

[求助] cif check 结果郁闷，希望高手帮助指导

Alert level A
SHFSU01_ALERT_2_A The absolute value of parameter shift to su ratio > 0.20
Absolute value of the parameter shift to su ratio given 0.758
Additional refinement cycles may be required.
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.89
PLAT043_ALERT_1_A Check Reported Molecular Weight ................ 269.68
PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 97.69 Perc.
PLAT053_ALERT_1_A Minimum Crystal Dimension Missing (or Error) ... ?
PLAT054_ALERT_1_A Medium Crystal Dimension Missing (or Error) ... ?
PLAT055_ALERT_1_A Maximum Crystal Dimension Missing (or Error) ... ?
PLAT080_ALERT_2_A Maximum Shift/Error ............................ 0.76
PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........ ?
Alert level B
PLAT052_ALERT_1_B Info on Absorption Correction Method Missing ... ?
PLAT093_ALERT_1_B No su’s on H-atoms, but refinement reported as . mixed
PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.65 Ratio
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Na -- O1 .. 18.00 su
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Na -- O2 .. 16.50 su
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Na -- N2 .. 15.08 su

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