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[求助]
如何改这个B错误？
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SYMMS02_ALERT_1_B No unit-cell angle should be equal to 90 for a triclinic cell Cell 18.7370 20.6670 23.4410 Angles 90.0000 90.0000 90.0000 |
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xi2004
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2楼2012-03-12 10:20:26
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3楼2012-03-12 11:31:19
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xi2004
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6楼2012-03-12 21:38:37
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7楼2012-03-13 04:20:23
8楼2012-03-13 09:04:30
9楼2012-03-22 10:07:36
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老师，您看我的晶体中这些错误能解决吗？应该怎么解决呢？ DIFMN02_ALERT_2_A The minimum difference density is < -0.1*ZMAX*2.00 _refine_diff_density_min given = -8.833 Test value = -6.000 RFACG01_ALERT_3_A The value of the R factor is > 0.20 R factor given 0.360 RFACR01_ALERT_3_A The value of the weighted R factor is > 0.45 Weighted R factor given 0.765 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 1.489 Additional refinement cycles may be required. PLAT043_ALERT_1_A Check Reported Molecular Weight ................ 108.40 PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 71.90 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) ... ? PLAT078_ALERT_1_A No H-atoms, but _solution_hydrogens reported as geom PLAT079_ALERT_1_A No H-atoms, but _hydrogen_treatment reported as mixed PLAT080_ALERT_2_A Maximum Shift/Error ............................ 1.49 PLAT082_ALERT_2_A High R1 Value .................................. 0.36 PLAT084_ALERT_2_A High wR2 Value ................................. 0.77 PLAT098_ALERT_2_A Large Reported Min. (Negative) Residual Density -8.83 eA-3 PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........ ? PLAT211_ALERT_2_A ADP of Atom O6 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom O8 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom N1 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom N4 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C1 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C2 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C5 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C6 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C9 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C11 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C13 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C16 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C17 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C18 is N.P.D. or (nearly) 2D ... ? PLAT213_ALERT_2_A Atom N3 has ADP max/min Ratio ..... 12.9 prola PLAT234_ALERT_4_A Large Hirshfeld Difference O1 -- C1_c .. 0.44 Ang. PLAT234_ALERT_4_A Large Hirshfeld Difference O8 -- C13 .. 0.50 Ang. PLAT234_ALERT_4_A Large Hirshfeld Difference N3 -- C5 .. 0.52 Ang. PLAT234_ALERT_4_A Large Hirshfeld Difference C5 -- C6 .. 0.33 Ang. PLAT234_ALERT_4_A Large Hirshfeld Difference C8 -- C18 .. 0.41 Ang. PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for O8 PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for C1 PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for C5 PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C4 |
10楼2012-04-21 15:09:01