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一世英名

银虫 (小有名气)

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[交流] 求助：cif的A类错误怎么修改？

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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