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如何在ins文件中设定z值？还有麻烦晶体高手帮看看下面的问题？谢谢指教。。。。 The ratio of given/expected absorption coefficient lies outside the range 0.90 <> 1.10 Calculated value of mu = 0.637 Value of mu given = 4.253 ABSTM02_ALERT_3_A The ratio of Tmax/Tmin expected RT(exp) is > 1.30 An absorption correction should be applied. Tmin and Tmax expected: 0.321 0.506 RT(exp) = 1.577 CHEMW03_ALERT_2_A ALERT: The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.90 <> 1.10 From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_weight 802.53 TEST: Calculate formula weight from _atom_site_* atom mass num sum C 12.01 40.00 480.44 H 1.01 72.00 72.58 N 14.01 8.00 112.06 O 16.00 36.00 575.96 S 32.07 4.00 128.26 Co 58.93 4.00 235.73 Calculated formula weight 1605.03 DENSD01_ALERT_1_A The ratio of the submitted crystal density and that calculated from the formula is outside the range 0.90 <> 1.10 Crystal density given = 2.055 Calculated crystal density = 0.848 PLAT043_ALERT_1_A Check Reported Molecular Weight ................ 802.53 PLAT044_ALERT_1_A Calculated and Reported Dx Differ .............. ? PLAT046_ALERT_1_A Reported Z, MW and D(calc) are Inconsistent .... 0.85 PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 70.06 Perc. PLAT057_ALERT_3_A Correction for Absorption Required RT(exp) ... 1.57 --------------------------------------------------------------------------------Alert level B PLAT220_ALERT_2_B Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.78 Ratio PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for S5 PLAT417_ALERT_2_B Short Inter D-H..H-D H14W .. H9WB .. 1.85 Ang. PLAT420_ALERT_2_B D-H Without Acceptor O14 - H14W ... ? |
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2楼2007-10-12 22:16:32
lanmao20
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3楼2007-10-14 22:02:43
