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myh2957

金虫 (小有名气)

应助: 1 (幼儿园)
金币: 435
散金: 124
帖子: 63
在线: 64.2小时
虫号: 654636
注册: 2008-11-15
专业: 配位化学

[交流] 30个金币求修cif数据？已有3人参与

我有一个数据不知能不能用，求教各位大侠？
检查出现以下错误：
Alert level A
PLAT417_ALERT_2_A Short Inter D-H..H-D    H1    ..  H1    ..    0.83 Ang.
PLAT031_ALERT_4_A Refined Extinction Parameter within Range ......    0.67 Sigma
--------------------------------------------------------------------------------Alert level B
SYMMS02_ALERT_1_B  No unit-cell angle should be equal to 90 for a triclinic
         cell
         Cell    22.2740 7.6900 10.1060
         Angles 90.0000 93.5860 90.0000
PLAT731_ALERT_1_B Bond Calc    0.86(7), Rep 0.851(11) ......    6.36 su-Ra
            O1 -H1    1.555 1.555
PLAT731_ALERT_1_B Bond Calc    0.85(5), Rep 0.853(11) ......    4.55 su-Ra
            O3 -H3A    1.555 1.555
--------------------------------------------------------------------------------Alert level C
ABSMU01_ALERT_1_C  The ratio of given/expected absorption coefficient lies
            outside the range 0.99 <> 1.01
         Calculated value of mu =    0.085
         Value of mu given    =    0.082
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
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
         Weighted R factor given 0.264
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....       45 Perc.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......    0.96
PLAT084_ALERT_2_C High R2 Value ..................................    0.26
PLAT242_ALERT_2_C Check Low    Ueq as Compared to Neighbors for       C2
PLAT242_ALERT_2_C Check Low    Ueq as Compared to Neighbors for       C5
PLAT245_ALERT_2_C U(iso) H3A    Smaller than U(eq) O3    by ...    0.04 AngSq
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....    3.39
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........       O3
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..       6
PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings  Differ       ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...       ?
PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum ....       ?
PLAT195_ALERT_1_C Missing _cell_measurement_theta_max datum ....       ?
PLAT196_ALERT_1_C Missing _cell_measurement_theta_min datum ....       ?

大家先看看能不能修，然后我可将数据发到您们的信箱。谢谢各位参与。

我在网上看到大家对“xi2004”这位大侠评价很高，不知能不能得到您的帮助？
期待！！

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