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wangqiuya

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虫号: 526382
注册: 2008-03-16

[求助] 求助！Cif检测报告中的这些错误怎么修改，尤其是A类错误

Alert level A
PLAT245_ALERT_2_A U(iso) H49    Smaller than U(eq) O24    by ...    0.166 AngSq
PLAT245_ALERT_2_A U(iso) H50    Smaller than U(eq) O24    by ...    0.166 AngSq
PLAT245_ALERT_2_A U(iso) H51    Smaller than U(eq) O25    by ...    0.177 AngSq
PLAT245_ALERT_2_A U(iso) H52    Smaller than U(eq) O25    by ...    0.177 AngSq
PLAT245_ALERT_2_A U(iso) H53    Smaller than U(eq) O26    by ...    0.240 AngSq
PLAT245_ALERT_2_A U(iso) H54    Smaller than U(eq) O26    by ...    0.240 AngSq
PLAT245_ALERT_2_A U(iso) H55    Smaller than U(eq) O27    by ...    0.320 AngSq
PLAT245_ALERT_2_A U(iso) H56    Smaller than U(eq) O27    by ...    0.320 AngSq
PLAT417_ALERT_2_A Short Inter D-H..H-D    H48 ..  H49    ..    1.51 Ang.
PLAT417_ALERT_2_A Short Inter D-H..H-D    H50 ..  H56    ..    1.70 Ang.
--------------------------------------------------------------------------------Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......    0.950
PLAT245_ALERT_2_B U(iso) H39    Smaller than U(eq) O19    by ...    0.081 AngSq
PLAT245_ALERT_2_B U(iso) H40    Smaller than U(eq) O19    by ...    0.081 AngSq
PLAT417_ALERT_2_B Short Inter D-H..H-D    H45 ..  H49    ..    1.86 Ang.
PLAT417_ALERT_2_B Short Inter D-H..H-D    H46 ..  H53    ..    2.03 Ang.
PLAT417_ALERT_2_B Short Inter D-H..H-D    H48 ..  H50    ..    1.80 Ang.
PLAT417_ALERT_2_B Short Inter D-H..H-D    H52 ..  H55    ..    2.00 Ang.
PLAT417_ALERT_2_B Short Inter D-H..H-D    H52 ..  H56    ..    1.90 Ang.
PLAT420_ALERT_2_B D-H Without Acceptor    O17 - H36 ...       ?
PLAT420_ALERT_2_B D-H Without Acceptor    O18 - H38 ...       ?
PLAT420_ALERT_2_B D-H Without Acceptor    O22 - H46 ...       ?
PLAT420_ALERT_2_B D-H Without Acceptor    O26 - H54 ...       ?
PLAT774_ALERT_1_B Suspect X-Y Bond in CIF: BA1 --  BA1    ..    4.41 Ang.
--------------------------------------------------------------------------------Alert level C
ABSTY02_ALERT_1_C  An _exptl_absorpt_correction_type has been given without
         a literature citation. This should be contained in the
         _exptl_absorpt_process_details field.
         Absorption correction given as multi-scan
REFLT03_ALERT_3_C  Reflection count < 95% complete
         From the CIF: _diffrn_reflns_theta_max          25.03
         From the CIF: _diffrn_reflns_theta_full       25.03
         From the CIF: _reflns_number_total             7088
         TEST2: Reflns within _diffrn_reflns_theta_max
         Count of symmetry unique reflns       7462
         Completeness (_total/calc)          94.99%
PLAT148_ALERT_3_C su on the    a  - Axis is (Too) Large ........    0.014 Ang.
PLAT148_ALERT_3_C su on the    b  - Axis is (Too) Large ........    0.020 Ang.
PLAT148_ALERT_3_C su on the    c  - Axis is (Too) Large ........    0.040 Ang.
PLAT221_ALERT_2_C Large Solvent/Anion  O    Ueq(max)/Ueq(min) ...       3.7 Ratio
PLAT234_ALERT_4_C Large Hirshfeld Difference O13 --  C34    ..    0.17 Ang.
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of       Ba1
PLAT245_ALERT_2_C U(iso) H37    Smaller than U(eq) O18    by ...    0.013 AngSq
PLAT245_ALERT_2_C U(iso) H38    Smaller than U(eq) O18    by ...    0.013 AngSq
PLAT245_ALERT_2_C U(iso) H45    Smaller than U(eq) O22    by ...    0.031 AngSq
PLAT245_ALERT_2_C U(iso) H46    Smaller than U(eq) O22    by ...    0.031 AngSq
PLAT314_ALERT_2_C Check Small Angle for H2O: Metal-O18 -H38       93.74 Deg.
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.0118 Ang
--------------------------------------------------------------------------------Alert level G
PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension .       1
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....       ?
PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............       2
PLAT194_ALERT_1_G Missing _cell_measurement_reflns_used datum ....       ?
PLAT196_ALERT_1_G Missing _cell_measurement_theta_min datum ....       ?
PLAT303_ALERT_2_G Full Occupancy H-Atom  H36 with # Connections    2.00
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #       78
            BA1  -O17  -H36    2.565 1.555 1.555          21.00 Deg.

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