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shuizhongyou

木虫 (小有名气)

应助: 0 (幼儿园)
金币: 1917.5
散金: 167
红花: 1
帖子: 247
在线: 92.9小时
虫号: 293712
注册: 2006-11-05
专业: 涂料

[求助] 请教：以下各类错误严重嘛？该如何进一步精修？

----------------------------------------------------------------Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for N2    --  C9    ..       9.8 su
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Pt1 --  C9    ..    11.3 su
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Pt2 --  C19    ..    11.7 su
----------------------------------------------------------------Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......    0.975
PLAT230_ALERT_2_C Hirshfeld Test Diff for N1    --  C6    ..       6.6 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for N1    --  C7    ..       5.8 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for N4    --  C19    ..       5.4 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for N4    --  C20    ..       5.9 su
PLAT234_ALERT_4_C Large Hirshfeld Difference F2    --  C14    ..    0.21 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference N3    --  C16    ..    0.18 Ang.
PLAT241_ALERT_2_C Check High    Ueq as Compared to Neighbors for       C9
PLAT241_ALERT_2_C Check High    Ueq as Compared to Neighbors for       O2
PLAT242_ALERT_2_C Check Low    Ueq as Compared to Neighbors for       Pt1
PLAT242_ALERT_2_C Check Low    Ueq as Compared to Neighbors for       N1
PLAT242_ALERT_2_C Check Low    Ueq as Compared to Neighbors for       N2
PLAT242_ALERT_2_C Check Low    Ueq as Compared to Neighbors for       C4
PLAT242_ALERT_2_C Check Low    Ueq as Compared to Neighbors for       Pt2
PLAT242_ALERT_2_C Check Low    Ueq as Compared to Neighbors for       C14
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.0161 Ang
---------------------------------------------------------------Alert level G PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites ....       23
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....       ?
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.    28.64
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 ....       ?
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........       2
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #       2
            C19 H12 F2 N4 O2 Pt
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #       3
            H O
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......       744

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