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司桂福木虫 (小有名气)
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[求助]
解晶体时出现了A和B类错误，因为自己是菜鸟，所以请求大神帮忙。两个晶体的 已有1人参与
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A: EXPT005_ALERT_1_A _exptl_crystal_description is missing Crystal habit description. The following tests will not be performed. CRYSR_01 EXPT009_ALERT_1_A No crystal dimensions have been given. The following tests will not be performed. CRYSS_01,CRYSS_02 EXPT108_ALERT_1_A The magnitudes of the crystal dimensions do not match the min, mid and max definitions 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 ABSMU01_ALERT_1_A The ratio of given/expected absorption coefficient lies outside the range 0.90 1.10 Calculated value of mu = 3.283 Value of mu given = 1.678 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 = 1.264 Calculated crystal density = 1.549 DENSX01_ALERT_1_A The ratio of the calculated to measured crystal density lies outside the range 0.80 1.20 Calculated density = 1.264 Measured density = 0.000 PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.879 Note PLAT044_ALERT_1_A Calculated and Reported Density Dx Differ by .. 0.2150 Check PLAT046_ALERT_1_A Reported Z, MW and D(calc) are Inconsistent .... 1.549 PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 95.52 % PLAT078_ALERT_1_A No H-atoms, but _solution_hydrogens reported as geom Check PLAT079_ALERT_1_A No H-atoms, but _hydrogen_treatment reported as mixed Check Alert level B PLAT043_ALERT_1_B Calculated and Reported Mol. Weight Differ by .. 26.23 Check B: EXPT005_ALERT_1_A _exptl_crystal_description is missing Crystal habit description. The following tests will not be performed. CRYSR_01 EXPT009_ALERT_1_A No crystal dimensions have been given. The following tests will not be performed. CRYSS_01,CRYSS_02 EXPT108_ALERT_1_A The magnitudes of the crystal dimensions do not match the min, mid and max definitions 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 PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.882 Note PLAT078_ALERT_1_A No H-atoms, but _solution_hydrogens reported as geom Check PLAT079_ALERT_1_A No H-atoms, but _hydrogen_treatment reported as mixed Check Alert level B CHEMW03_ALERT_2_B WARNING: The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.95 1.05 From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_weight 638.38 TEST: Calculate formula weight from _atom_site_* atom mass num sum C 12.01 29.00 348.32 H 1.01 0.00 0.00 O 16.00 6.00 95.99 Br 79.90 2.00 159.81 Calculated formula weight 604.12 PLAT043_ALERT_1_B Calculated and Reported Mol. Weight Differ by .. 34.29 Check PLAT044_ALERT_1_B Calculated and Reported Density Dx Differ by .. 0.0826 Check check时出现这句话，红色字体！！！！  QQ截图20150105080921.jpg |
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2楼2015-01-05 08:30:39
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3楼2015-01-05 14:24:09
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精修问题可私信
- CMEI: 2
- 应助: 2712 (讲师)
- 贵宾: 0.836
- 金币: 38487.5
- 散金: 1801
- 红花: 400
- 帖子: 5825
- 在线: 1932.4小时
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- 注册: 2008-10-05
- 性别: GG
- 专业: 药物分析
- 管辖: 晶体
4楼2015-01-05 14:35:40
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