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30个金币求修cif数据？ 已有3人参与
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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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jiningning
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nihao
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myh2957(金币+15,VIP+0):先给15个。 12-20 23:26
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