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shontao铜虫 (小有名气)
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[交流]
求助晶体解析及精修
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请教高手如何消除以下A、B类错误 --------------------------------------------------------------------------------Alert level A DENSX01_ALERT_1_A The ratio of the calculated to measured crystal density lies outside the range 0.80 <> 1.20 Calculated density = 1.499 Measured density = 0.000 PLAT417_ALERT_2_A Short Inter D-H..H-D H21D .. H25D .. 1.38 Ang. PLAT417_ALERT_2_A Short Inter D-H..H-D H21D .. H25C .. 1.72 Ang. --------------------------------------------------------------------------------Alert level B RFACR01_ALERT_3_B The value of the weighted R factor is > 0.35 Weighted R factor given 0.371 PLAT084_ALERT_2_B High R2 Value .................................. 0.37 PLAT341_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang .. 19 PLAT415_ALERT_2_B Short Inter D-H..H-X H22A .. H75 .. 1.90 Ang. PLAT601_ALERT_2_B Structure Contains Solvent Accessible VOIDS of . 104.00 A**3 PLAT234_ALERT_4_B Large Hirshfeld Difference C26 -- C27 .. 0.26 Ang. 还有就是如何解析以下CIF问题 417_ALERT_2_A Short Inter D-H..H-D H21D .. H25D .. 1.38 Ang. 417_ALERT_2_A Short Inter D-H..H-D H21D .. H25C .. 1.72 Ang. #===================================================================== 084_ALERT_2_B High R2 Value .................................. 0.37 341_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang .. 19 415_ALERT_2_B Short Inter D-H..H-X H22A .. H75 .. 1.90 Ang. 601_ALERT_2_B Structure Contains Solvent Accessible VOIDS of . 104.00 A**3 #===================================================================== 029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 082_ALERT_2_C High R1 Value .................................. 0.15 241_ALERT_2_C Check High Ueq as Compared to Neighbors for C16 241_ALERT_2_C Check High Ueq as Compared to Neighbors for C27 241_ALERT_2_C Check High Ueq as Compared to Neighbors for C83 #===================================================================== 333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C12 -C17 1.41 Ang. 333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C34 -C41 1.42 Ang. #===================================================================== 234_ALERT_4_B Large Hirshfeld Difference C26 -- C27 .. 0.26 Ang. #===================================================================== 048_ALERT_1_C MoietyFormula Not Given ........................ ? 125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? 234_ALERT_4_C Large Hirshfeld Difference N1 -- C1 .. 0.17 Ang. 234_ALERT_4_C Large Hirshfeld Difference N2 -- C11 .. 0.15 Ang. 234_ALERT_4_C Large Hirshfeld Difference C15 -- C16 .. 0.17 Ang. 234_ALERT_4_C Large Hirshfeld Difference C23 -- C24 .. 0.16 Ang. 234_ALERT_4_C Large Hirshfeld Difference C35 -- C36 .. 0.16 Ang. 234_ALERT_4_C Large Hirshfeld Difference N12 -- C82 .. 0.16 Ang. 234_ALERT_4_C Large Hirshfeld Difference C55 -- C56 .. 0.16 Ang. 234_ALERT_4_C Large Hirshfeld Difference C61 -- C62 .. 0.17 Ang. 234_ALERT_4_C Large Hirshfeld Difference C63 -- C64 .. 0.18 Ang. 234_ALERT_4_C Large Hirshfeld Difference C69 -- C70 .. 0.17 Ang. 本人家非常感谢大家的帮忙！！ |
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xi2004
至尊木虫 (职业作家)
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2楼2009-10-15 17:54:58
huahua1216
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3楼2009-10-15 18:10:12
fmopily
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小木虫(金币+0.5):给个红包，谢谢回帖交流
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第一个问题：把你在cif文件中_exptl_crystal_density_method ? 改为 _exptl_crystal_density_method 'not measured' 即把？改为 'not measured' 第二PLAT417_ALERT_2_A Short Inter D-H..H-D H21D .. H25D .. 1.38 Ang. PLAT417_ALERT_2_A Short Inter D-H..H-D H21D .. H25C .. 1.72 Ang. 是你氢原子处理不合适导致H21D..H25D和H21D ..H25C 之间的距离太近。 第三、第四是说weighted R factor大于0.35， R2 Value 大于0.37，需要精修结构。 415_ALERT_2_B Short Inter D-H..H-X H22A .. H75 .. 1.90 Ang.与第二个问题相同。 601_ALERT_2_B Structure Contains Solvent Accessible VOIDS of . 104.00 A**3说明还有溶剂分子，你在找找看。 |
4楼2009-10-15 20:43:31