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哪里提供cif修改服务？
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我是新手，晶体cif文件检查错误，不知如何修改，哪里提供哪里提供cif修改服务？请高手指点迷津。哪位达人能够解决问题，我愿提供酬金（人民币） 联系方式;namijin@126.com 附：错误如下： Alert level A EXPT005_ALERT_1_A _exptl_crystal_description is missing Crystal habit description. The following tests will not be performed. CRYSR_01 EXPT010_ALERT_1_A _exptl_crystal_colour (_pd_char_colour for powder) is missing Crystal colour. The following tests will not be performed. CRYSC_01 DENSX01_ALERT_1_A The ratio of the calculated to measured crystal density lies outside the range 0.80 <> 1.20 Calculated density = 1.283 Measured density = 0.000 PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for N3 PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed Alert level C ABSTY03_ALERT_1_C The _exptl_absorpt_correction_type has been given as none. However values have been given for Tmin and Tmax. Remove these if an absorption correction has not been applied. From the CIF: _exptl_absorpt_correction_T_min 0.975 From the CIF: _exptl_absorpt_correction_T_max 0.994 PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 48 Perc PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 6 PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C10 - C15 ... 1.45 Ang. PLAT031_ALERT_4_C Refined Extinction Parameter within Range ...... 2.70 Sigm PLAT048_ALERT_1_C MoietyFormula Not Given ........................ ? PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT153_ALERT_1_C The su's on the Cell Axes are Equal (x 100000) 300 Ang. PLAT195_ALERT_1_C Missing _cell_measurement_theta_max datum .... ? PLAT196_ALERT_1_C Missing _cell_measurement_theta_min datum .... ? Alert level G PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 37 C11 -C10 -C15 -N1 166.00 10.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 38 C9 -C10 -C15 -N1 -15.00 10.00 1.555 1.555 1.555 1.555 [ Last edited by cool223 on 2009-11-28 at 21:24 ] |
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小木虫(金币+0.5):给个红包，谢谢回帖交流
paopaomeng(金币+1,VIP+0):谢谢交流 11-29 13:20
小木虫(金币+0.5):给个红包，谢谢回帖交流
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面的是好解决，就是这两个不会弄 DENSX01_ALERT_1_A The ratio of the calculated to measured crystal density lies outside the range 0.80 <> 1.20 Calculated density = 1.283 Measured density = 0.000 你检查你的res文件里面是不是没有调分子量。 PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for N3 应该是N3和周围的原子的Ueq相差较大，你查一下什么原因。 无序还是其他，如果不是可以考虑 delu n3 atom* 命令 |
5楼2009-11-29 10:08:48
huahua1216
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2楼2009-11-28 21:08:40
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前面的是好解决，就是这两个不会弄 DENSX01_ALERT_1_A The ratio of the calculated to measured crystal density lies outside the range 0.80 <> 1.20 Calculated density = 1.283 Measured density = 0.000 PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for N3 PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed |
3楼2009-11-28 21:23:53
huahua1216
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4楼2009-11-28 21:41:20
