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mwwanghao至尊木虫 (著名写手)
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求助a错误
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求助a错误 PLAT245_ALERT_2_B U(iso) H5W Smaller than U(eq) O3W by ... 0.07 AngSq PLAT245_ALERT_2_B U(iso) H6W Smaller than U(eq) O3W by ... 0.07 AngSq -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- PLAT245 Type_2 Test for unusually low H-U(eq) as compared with bonded atom -------------------------------------------------------------------------------- U(iso) of a hydrogen atom is generally expected to be greater than the U(eq) of the non-hydrogen atom it is attached to. 以下是c错误，请高手指点有致命错误吗？另外请问错误c的这么多能发e的吗？多谢 RINTA01_ALERT_3_C The value of Rint is greater than 0.12 Rint given 0.121 SHFSU01_ALERT_2_C The absolute value of parameter shift to su ratio > 0.05 Absolute value of the parameter shift to su ratio given 0.067 Additional refinement cycles may be required. PLAT020_ALERT_3_C The value of Rint is greater than 0.12 ......... 0.12 PLAT057_ALERT_3_C Correction for Absorption Required RT(exp) ... 1.11 PLAT080_ALERT_2_C Maximum Shift/Error ............................ 0.07 PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.51 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N3 PLAT245_ALERT_2_C U(iso) H3W Smaller than U(eq) O2W by ... 0.02 AngSq PLAT245_ALERT_2_C U(iso) H4W Smaller than U(eq) O2W by ... 0.02 AngSq PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 19 PLAT120_ALERT_1_C Reported SPGR ? Inconsistent with Explicit P-1 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 .... ? PLAT234_ALERT_4_C Large Hirshfeld Difference N1 -- C1 .. 0.19 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference N2 -- C1 .. 0.15 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference N2 -- C7 .. 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference N3 -- C12 .. 0.23 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C2 -- C7 .. 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C5 -- C8 .. 0.16 Ang. |
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xi2004
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2楼2009-12-18 15:44:21
mwwanghao
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3楼2009-12-18 16:14:09