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ylt木虫 (著名写手)
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[求助]
A,B类错误，希望大家帮帮我解决一下，至少能解决掉A类 已有4人参与
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SYMM001_ALERT_1_A _symmetry_cell_setting is missing The cell setting should be one of the following * triclinic * monoclinic * orthorhombic * tetragonal * rhombohedral * trigonal * hexagonal * cubic The following tests will not be performed. SYMMS_01,SYMMS_02 EXPT005_ALERT_1_A _exptl_crystal_description is missing Crystal habit description. The following tests will not be performed. CRYSR_01 RINTA01_ALERT_3_A The value of Rint is greater than 0.25 Rint given 0.329 SHFSU01_ALERT_2_A The absolute value of parameter shift to su ratio > 0.20 Absolute value of the parameter shift to su ratio given 0.815 Additional refinement cycles may be required. PLAT020_ALERT_3_A The value of Rint is greater than 0.12 ......... 0.329 Report PLAT075_ALERT_1_A Occupancy 2. greater than 1.0 for ...... O15 PLAT080_ALERT_2_A Maximum Shift/Error ............................ 0.81 PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........ Please Do ! PLAT430_ALERT_2_A Short Inter D...A Contact O16 .. O16 .. 1.81 Ang. PLAT430_ALERT_2_A Short Inter D...A Contact O16 .. O16 .. 1.81 Ang. CHEMS01_ALERT_1_B The sum formula contains elements in the wrong order. H precedes Cu Sequence must be alphabetical for inorganic structures. PLAT043_ALERT_1_B Calculated and Reported Mol. Weight Differ by .. 14.62 Check PLAT057_ALERT_3_B Correction for Absorption Required RT(exp) ... 1.25 Do ! PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O16 Check PLAT341_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.0160 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O18 .. O18 .. 2.80 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O18 .. O18 .. 2.80 Ang. PLAT601_ALERT_2_B Structure Contains Solvent Accessible VOIDS of . 151 Ang3 |
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2楼2014-12-03 21:20:26
wang#zheng 
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【答案】应助回帖
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ylt: 金币+20, ★★★很有帮助, 谢谢热心的朋友 2014-12-04 16:24:45
感谢参与，应助指数 +1
ylt: 金币+20, ★★★很有帮助, 谢谢热心的朋友 2014-12-04 16:24:45
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3楼2014-12-03 21:37:11
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4楼2014-12-03 21:48:40