013晶体解析心得精修AB类错误的技巧
PLAT412_ALERT_2_C Short Intra XH3 .. XHn H9 .. H13C .. 1.87 Ang.
对策：在Ins文件中添加Dfix 2.45 0.01 h9 h13c 指令，XL XL.
(尝试调整比1.87大的数)
范例：wq-5-36-2
PLAT413_ALERT_2_B Short Inter XH3 .. XHn H2D .. H2D .. 2.06 Ang.
对策：在Ins文件中添加Dfix 2.52 0.01 h2d h2d 指令，XL XL.
(尝试调整比2.06大的数)
范例：Wq1-5
PLAT430_ALERT_2_B Short Inter D...A Contact O2 .. N1 .. 2.66 Ang.
dfix 2.80 0.01 o2 n1
PLAT230_ALERT_2_B Hirshfeld Test Diff for O2 -- C10 .. 7.15 su
PLAT431_ALERT_2_C Short Inter HL..A Contact Cl1 .. N3 .. 3.11 Ang.
dfix 2.90 0.01 o2 n1
无B类错误,但是
PLAT431_ALERT_2_C Short Inter HL..A Contact Cl1 .. N3 .. 3.11 Ang.
---OK
dfix 3.00 0.01 o2 n1
无B类错误,但是
PLAT431_ALERT_2_C Short Inter HL..A Contact Cl1 .. N3 .. 3.11 Ang.
---OK
dfix 3.10 0.01 o2 n1
无B类错误,但是
PLAT430_ALERT_2_C Short A Contact O2 .. N1 .. 2.90 Ang.
---OK
范例：p16-9
PLAT230_ALERT_2_B Hirshfeld Test Diff for O9 -- C29 .. 7.97 su
对策：在Ins文件中添加
Delu 0.02 0.01 o9 c29
指令，XL XL.
(0.02 0.01必需成倍数关系)
范例：f10, f15-2, e75
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Cu1 -- Cl1 .. 13.26 su
delu 0.01 0.005 cu1 cl1
PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.07 Ratio
对策：在Ins文件中添加simu 0.005 0.01 3.8 $c 指令，XL XL
(0.005 0.01必需成倍数关系)
范例：e75
PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.12 Ratio
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.94
对策：在Ins文件中添加omit -3.00 50.02 指令，XL XL.
范例：f15-2， e11, ye-12--00
PLAT057_ALERT_3_B Correction for Absorption Required RT(exp) ... 1.22
对策：在Ins文件中添加size 0.21 0.19 0.18 指令，XL XL.
(调整a,b,c紧凑些, 亦即三者之间的差值小一些)
范例：wq1-2
PLAT148_ALERT_3_B su on the c - Axis is Too Large (x 1000) . 20 Ang.
对策：尝试调小ins文件中c - Axis的数据, XL XL.
范例：f15-4
ZERR 6.00 0.0143 0.0143 0.0222 0.000 0.000 0.000
ZERR 6.00 0.0143 0.0143 0.0182 0.000 0.000 0.000
PLAT148_ALERT_3_B su on the c - Axis is Too Large (x 1000) . 18 Ang.
ZERR 6.00 0.0143 0.0143 0.0152 0.000 0.000 0.000
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Cu2
对策：在Ins文件中添加simu 0.01 0.02 3.8 cu2 o9 o10 o11 o12 n3
指令，XL XL.
(尝试0.01 0.02或0.02 0.04) 包含cu2的周围的原子
范例：f9-34
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C11
范例：p4-2
PLAT035_ALERT_1_A No _chemical_absolute_configuration info given . ?
对策：在Cif文件中添加 _chemical_absolute_configuration s
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_structure_factor_coef Fsqd
_chemical_absolute_configuration s
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
范例：p16-9
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) ... ?
对策：在Ins文件中添加size a b c指令，XL XL（a,b,c的值见Pcf文件）
范例：e11
PLAT060_ALERT_4_A Ratio Tmax/Tmin (Exp-to-Rep) (too) Large ..3.49
对策：在Ins文件中添加size a b c指令，调整a b c 的相应比例，XL XL.
范例：e11
PLAT761_ALERT_1_A CIF Contains no X-H Bonds .. .... ................ ?
PLAT762_ALERT_1_A CIF Contains no X-Y-H or H-Y-H Angles .......... ?
对策：在Ins文件中添加bond $h指令，XL XL.
范例：e11
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.
DIFF019_ALERT_1_A _diffrn_standards_number is missing
Number of standards ud in measurement.
DIFF020_ALERT_1_A _diffrn_standards_interval_count and
_diffrn_standards_interval_time are missing. Number of measurements
between standards or time (min) between standards.
DIFF022_ALERT_1_A _diffrn_standards_decay_% is missing
Percentage decrea in standards intensity.
对策：
用Pcf文件中的内容,代替Cif文件中的的？
_diffrn_radiation_source 'fine-focus aled tube'
