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nkwlzhang木虫 (正式写手)
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[求助]
求结构精修
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不懂晶体结构解析，求虫友帮忙修正下面的错误啊！谢谢！ Alert level A 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. ABSMU01_ALERT_1_A The ratio of given/expected absorption coefficient lies outside the range 0.90 <> 1.10 Calculated value of mu = 9.326 Value of mu given = 12.312 PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 24.25 Perc. 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 PLAT211_ALERT_2_A ADP of Atom O2 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom O3 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom O22 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom O24 is N.P.D. or (nearly) 2D ... ? --------------------------------------------------------------------------------Alert level B DENSD01_ALERT_1_B The ratio of the submitted crystal density and that calculated from the formula is outside the range 0.95 <> 1.05 Crystal density given = 5.207 Calculated crystal density = 4.822 PLAT044_ALERT_1_B Calculated and Reported Dx Differ .............. ? PLAT046_ALERT_1_B Reported Z, MW and D(calc) are Inconsistent .... 4.822 --------------------------------------------------------------------------------Alert level C DIFMN02_ALERT_2_C The minimum difference density is < -0.1*ZMAX*0.75 _refine_diff_density_min given = -4.137 Test value = -3.900 DIFMN03_ALERT_1_C The minimum difference density is < -0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT098_ALERT_2_C Large Reported Min. (Negative) Residual Density -4.14 eA-3 PLAT125_ALERT_4_C No '_symmetry_space_group_name_Hall' Given ..... ? PLAT774_ALERT_1_C Suspect X-Y Bond in CIF: TE2 -- NA2 .. 3.56 Ang. PLAT774_ALERT_1_C Suspect X-Y Bond in CIF: MO3 -- NA2 .. 3.62 Ang. PLAT774_ALERT_1_C Suspect X-Y Bond in CIF: NA2 -- TE2 .. 3.56 Ang. PLAT774_ALERT_1_C Suspect X-Y Bond in CIF: NA2 -- MO3 .. 3.62 Ang. PLAT774_ALERT_1_C Suspect X-Y Bond in CIF: NA2 -- MO3 .. 3.62 Ang. |
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2011-12-03 20:22:34, 452.66 K
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nkwlzhang
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3楼2011-12-03 21:16:51
lijunjie84
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2楼2011-12-03 20:47:54
lijunjie84
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4楼2011-12-03 21:23:55
lijunjie84
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【答案】应助回帖
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自己找个cif模板对着改下 Alert level A DIFF003_ALERT_1_A _diffrn_measurement_device_type is missing Diffractometer make and type. Replaces _diffrn_measurement_type. cif中把设备型号填上 DIFF005_ALERT_1_A _diffrn_measurement_method is missing Mode of intensity measurement and scan. cif中扫描的方法填上 ABSMU01_ALERT_1_A The ratio of given/expected absorption coefficient lies outside the range 0.90 <> 1.10 Calculated value of mu = 9.326 Value of mu given = 12.312 把这两改成一样的 PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 24.25 Perc. Mu误差太大，可能抄错了 PLAT078_ALERT_1_A No H-atoms, but _solution_hydrogens reported as geom cif中这个后面把geom改成none PLAT079_ALERT_1_A No H-atoms, but _hydrogen_treatment reported as mixed cif中mixed改成none PLAT211_ALERT_2_A ADP of Atom O2 is N.P.D. or (nearly) 2D ... ? 这个是非正定义，不要精修各向异性或者ISOR下 PLAT211_ALERT_2_A ADP of Atom O3 is N.P.D. or (nearly) 2D ... ? 同上 PLAT211_ALERT_2_A ADP of Atom O22 is N.P.D. or (nearly) 2D ... ? 同上 PLAT211_ALERT_2_A ADP of Atom O24 is N.P.D. or (nearly) 2D ... ? 同上，B类就不帮你改了！ |
5楼2011-12-03 21:33:20