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zhaoting0903铜虫 (正式写手)
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[求助]
谁能帮我把cif文件里晶体的分子式改正确啊
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| 我这个cif是一个晶体的老师帮我解好的，我的分子式本来应该是C36 H31 F24 N5 O2 P4 分子量是1145.10，但是不知道为什么显示出来的是C37 H35 F24 N5 O7 P4 。晶体的结构解的倒是对的，不知道这样发文章有没有问题，希望哪个大侠能帮帮我呢，我把晶体的cif文件传上去，帮我看看怎么改好吗 |
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2012-08-30 22:03:41, 23.47 K
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16楼2012-08-31 20:03:23
zhaoting0903
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linhua0402313: 金币+1, 感谢回帖交流 2012-08-31 07:12:25
linhua0402313: 金币+1, 感谢回帖交流 2012-08-31 07:12:25
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你的数据问题太多，需要重新修。 问题如下。CELL003_ALERT_1_A _cell_measurement_reflns_used is missing Number of reflections used to measure unit cell. CELL004_ALERT_1_A _cell_measurement_theta_min is missing Minimum theta of reflections used to measure unit cell. The following tests will not be performed. CELLT_01 CELL005_ALERT_1_A _cell_measurement_theta_max is missing Maximum theta of reflections used to measure unit cell. The following tests will not be performed. CELLT_01 DIFF003_ALERT_1_A _diffrn_measurement_device_type is missing Diffractometer make and type. Replaces _diffrn_measurement_type. DIFF005_ALERT_1_A _diffrn_measurement_method is missing Mode of intensity measurement and scan. DIFF019_ALERT_1_A _diffrn_standards_number is missing Number of standards used in measurement. DIFF020_ALERT_1_A _diffrn_standards_interval_count and _diffrn_standards_interval_time are missing. Number of measurements between standards or time (min) between standards. DIFF022_ALERT_1_A _diffrn_standards_decay_% is missing Percentage decrease in standards intensity. 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 2.198 Additional refinement cycles may be required. PLAT080_ALERT_2_A Maximum Shift/Error ............................ 2.20 PLAT211_ALERT_2_A ADP of Atom C20 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C28 is N.P.D. or (nearly) 2D ... ? PLAT213_ALERT_2_A Atom N2 has ADP max/min Ratio ..... 6.8 prola PLAT234_ALERT_4_A Large Hirshfeld Difference C12 -- C19 .. 0.32 Ang. PLAT761_ALERT_1_A CIF Contains no X-H Bonds ...................... ? PLAT762_ALERT_1_A CIF Contains no X-Y-H or H-Y-H Angles .......... ? --------------------------------------------------------------------------------Alert level B RFACR01_ALERT_3_B The value of the weighted R factor is > 0.35 Weighted R factor given 0.380 PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low .... 38 Perc. PLAT084_ALERT_2_B High wR2 Value ................................. 0.38 PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry ..... 85 PerFi PLAT214_ALERT_2_B Atom O3 (Anion/Solvent) ADP max/min Ratio 5.5 prola PLAT234_ALERT_4_B Large Hirshfeld Difference N3 -- C44 .. 0.27 Ang. PLAT234_ALERT_4_B Large Hirshfeld Difference C20 -- C28 .. 0.28 Ang. PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C12 PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C22 PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O3 PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O10 PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O11 PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O12 PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.0288 Ang PLAT420_ALERT_2_B D-H Without Acceptor O4 - H4 ... ? -------------------------------------------------------------------------------- |
3楼2012-08-30 22:37:18
4楼2012-08-30 22:37:55