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[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
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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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3楼2012-03-23 19:17:18
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2楼2012-03-23 17:30:19
