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check cif--5 报告 错误 请高手帮忙看看！
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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 1.405 Additional refinement cycles may be required. 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 ............................ 1.40 PLAT362_ALERT_2_A Short C(sp3)-C(sp2) Bond C48 - C49 ... 1.20 Ang. 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 PLAT411_ALERT_2_B Short Inter H...H Contact H4A .. H50 .. 1.99 Ang. Alert level C PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent ......... 1 PLAT221_ALERT_2_C Large Solvent/Anion C Ueq(max)/Ueq(min) ... 4.0 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for C36 -- C37 .. 6.0 su PLAT243_ALERT_4_C High ’Solvent’ Ueq as Compared to Neighbors of C49 PLAT244_ALERT_4_C Low ’Solvent’ Ueq as Compared to Neighbors of C50 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 3.4 PLAT368_ALERT_2_C Short C(sp2)-C(sp2) Bond C50 - C51 ... 1.21 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C47 H31 Ir N2 O4 Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 6 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT154_ALERT_1_G The su’s on the Cell Angles are Equal .......... 0.03000 Deg. PLAT194_ALERT_1_G Missing _cell_measurement_reflns_used datum .... ? PLAT195_ALERT_1_G Missing _cell_measurement_theta_max datum .... ? PLAT196_ALERT_1_G Missing _cell_measurement_theta_min datum .... ? PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C43 PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C47 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 3 N2 -IR1 -N1 -C11 -65.00 0.60 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 8 N2 -IR1 -N1 -C21 117.10 0.60 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 13 N1 -IR1 -N2 -C32 -49.30 0.60 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 18 N1 -IR1 -N2 -C42 144.50 0.50 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 22 C22 -IR1 -O3 -C44 33.10 1.50 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 26 C1 -IR1 -O4 -C46 23.80 0.90 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 34 O4 -IR1 -C1 -C2 80.00 0.90 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 39 O4 -IR1 -C1 -C10 -93.50 0.90 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 108 O3 -IR1 -C22 -C23 57.70 1.50 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 113 O3 -IR1 -C22 -C31 -116.70 1.30 1.555 1.555 1.555 1.555 PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 2 C5 H7 O2 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 4 |
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★ ★ ★
书剑如风(金币+1):谢谢参与
书剑如风(金币+20): 谢谢！！ 2011-07-26 15:52:22
lijunjie84(金币+2): 谢谢应助！辛苦了！ 2011-12-01 23:55:09
书剑如风(金币+1):谢谢参与
书剑如风(金币+20): 谢谢！！ 2011-07-26 15:52:22
lijunjie84(金币+2): 谢谢应助！辛苦了！ 2011-12-01 23:55:09
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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 1.405 Additional refinement cycles may be required. PLAT080_ALERT_2_A Maximum Shift/Error ............................ 1.40 多修几轮 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) ... ? 晶体尺寸填好 PLAT362_ALERT_2_A Short C(sp3)-C(sp2) Bond C48 - C49 ... 1.20 Ang. 看看这个键是单键双键或者三键 确定没问题可以试试dfix限定下 Alert level B PLAT052_ALERT_1_B Info on Absorption Correction Method Missing ... ? 一般multi-scan PLAT093_ALERT_1_B No su’s on H-atoms, but refinement reported as . mixed 试试constr PLAT411_ALERT_2_B Short Inter H...H Contact H4A .. H50 .. 1.99 Ang. 检查H加的对不对 Alert level C PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent ......... 1 有孤立的原子？ PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C47 H31 Ir N2 O4 试试move命令 |
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xi20049楼
2011-12-02 11:19
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