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木虫之王 (文坛精英)

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[求助] checkcif有不少警告，哪位大神帮忙修一下，谢谢

能不能把这些警告去掉，要是去不了怎么回答？谢谢
pq12.rar(327.28KB)
http://kuai.xunlei.com/d/LnU4DTsBTtPsUAQA18e?p=130497

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1楼 2013-01-09 10:19:26

已阅关注TA 给TA发消息送TA红花 TA的回帖

回帖置顶 ( 共有1个 )

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木虫之王 (文坛精英)

应助: 26 (小学生)
贵宾: 1.897
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lijunjie84: 回帖置顶 2013-01-09 15:56:32

Alert level A
THETM01_ALERT_3_A  The value of sine(theta_max)/wavelength is less than 0.550
         Calculated sin(theta_max)/wavelength = 0.5122
PLAT213_ALERT_2_A Atom C29          has ADP max/min Ratio .....       5.4 prola
--------------------------------------------------------------------------------Alert level B
PLAT220_ALERT_2_B Large Non-Solvent C    Ueq(max)/Ueq(min) ...       8.4 Ratio
PLAT222_ALERT_3_B Large Non-Solvent H Uiso(max)/Uiso(min) ..       9.5 Ratio
PLAT242_ALERT_2_B Check Low    Ueq as Compared to Neighbors for       C28
--------------------------------------------------------------------------------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
REFNR01_ALERT_3_C  Ratio of reflections to parameters is < 10 for a
         centrosymmetric structure
         sine(theta)/lambda             0.5122
         Proportion of unique data used 1.0000
         Ratio reflections to parameters 9.3528
PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings  Differ       ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...       ?
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................    9.35
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....    2.26
PLAT230_ALERT_2_C Hirshfeld Test Diff for N2    --  C21    ..       5.7 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for C28 --  C31    ..       5.3 su
PLAT234_ALERT_4_C Large Hirshfeld Difference C28 --  C30    ..    0.19 Ang.
PLAT241_ALERT_2_C Check High    Ueq as Compared to Neighbors for       C16
PLAT242_ALERT_2_C Check Low    Ueq as Compared to Neighbors for       C1
PLAT242_ALERT_2_C Check Low    Ueq as Compared to Neighbors for       C15
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.0072 Ang
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C28 - C29 ...    1.37 Ang.
PLAT410_ALERT_2_C Short Intra H...H Contact  H12B ..  H16    ..    1.93 Ang.
--------------------------------------------------------------------------------Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
         _chemical_formula_sum and the formula from the _atom_site* data.
         Atom count from _chemical_formula_sum:C31 H32 Cl2 N4 O1
         Atom count from the _atom_site data:  C31 H30 Cl2 N4 O1
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
         From the CIF: _cell_formula_units_Z 4
         From the CIF: _chemical_formula_sum  C31 H32 Cl2 N4 O
         TEST: Compare cell contents of formula and atom_site data

         atom Z*formula  cif sites diff
         C       124.00 124.00 0.00
         H       128.00 120.00 8.00
         Cl       8.00    8.00 0.00
         N       16.00    16.00 0.00
         O       4.00    4.00 0.00
PLAT005_ALERT_5_G No _iucr_refine_instructions_details  in the CIF       ?
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 ....       ?
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature       293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature       293 K
PLAT343_ALERT_2_G Check sp?    Angle Range in Main Residue for ..       C21

数据都在上边的网盘里