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求助：cif的A类错误怎么修改？
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Alert level A EXPT005_ALERT_1_A _exptl_crystal_description is missing Crystal habit description. The following tests will not be performed. CRYSR_01 EXPT010_ALERT_1_A _exptl_crystal_colour (_pd_char_colour for powder) is missing Crystal colour. The following tests will not be performed. CRYSC_01 LABEL01_ALERT_1_A An _atom_site_label occurs more than once in the atom list. H37 LABEL01_ALERT_1_A An _atom_site_label occurs more than once in the atom list. H38 LABEL01_ALERT_1_A An _atom_site_label occurs more than once in the atom list. H40 PLAT220_ALERT_2_A Large Non-Solvent O Ueq(max)/Ueq(min) ... 4.60 Ratio PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 6.39 Ratio PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O71 PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O72 PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O73 PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O74 PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O75 PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O76 PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O77 PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O78 PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O79 PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O80 PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O81 PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O82 PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O83 PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O84 PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O85 PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O86 PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O87 PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O88 PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O89 PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O90 PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O91 PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O92 PLAT415_ALERT_2_A Short Inter D-H..H-X H37 .. H52 .. 1.69 Ang. PLAT430_ALERT_2_A Short Inter D...A Contact O81 .. O87 .. 2.48 Ang. PLAT430_ALERT_2_A Short Inter D...A Contact O85 .. O88 .. 2.32 Ang. PLAT035_ALERT_1_A No _chemical_absolute_configuration info given . ? PLAT070_ALERT_1_A Duplicate Atomic Label on INPUT ................ H37 PLAT070_ALERT_1_A Duplicate Atomic Label on INPUT ................ H38 PLAT070_ALERT_1_A Duplicate Atomic Label on INPUT ................ H40 PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed PLAT721_ALERT_1_A Bond Calc 7.29000, Rep 0.82000 Dev... 6.47 Ang. O37 -H37 1.555 1.555 PLAT721_ALERT_1_A Bond Calc 4.48000, Rep 0.82000 Dev... 3.66 Ang. O38 -H38 1.555 1.555 PLAT721_ALERT_1_A Bond Calc 10.19000, Rep 0.82000 Dev... 9.37 Ang. O40 -H40 1.555 1.555 PLAT722_ALERT_1_A Angle Calc 104.00, Rep 109.50 Dev... 5.50 Deg. C44 -O37 -H37 1.555 1.555 1.555 PLAT722_ALERT_1_A Angle Calc 150.00, Rep 109.50 Dev... 40.50 Deg. C45 -O38 -H38 1.555 1.555 1.555 PLAT722_ALERT_1_A Angle Calc 91.00, Rep 109.50 Dev... 18.50 Deg. C48 -O40 -H40 1.555 1.555 1.555 |
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2楼2008-08-02 13:12:00
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4楼2008-08-03 09:36:00
