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请高手解决6类cif问题！
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请高手帮忙实际解答一下下面这几类问题，谢谢 每类问题奖励1金币，请斑竹帮忙分配，谢谢勤劳的斑竹！ 241_ALERT_2_A Check High Ueq as Compared to Neighbors for N1 761_ALERT_1_A CIF Contains no X-H Bonds ...................... ? 762_ALERT_1_A CIF Contains no X-Y-H or H-Y-H Angles .......... ? #============================================================================== 201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ....... 3 341_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang ... 70 731_ALERT_1_B Bond Calc 2.18(5), Rep 2.181(10) ...... 5.00 su-Ra CO2 -N1 1.555 3.665 731_ALERT_1_B Bond Calc 2.18(5), Rep 2.181(10) ...... 5.00 su-Ra CO2 -N1 1.555 18.546 731_ALERT_1_B Bond Calc 1.48(6), Rep 1.483(10) ...... 6.00 su-Ra N1 -C2 1.555 1.555 731_ALERT_1_B Bond Calc 1.49(5), Rep 1.485(10) ...... 5.00 su-Ra N1 -C1 1.555 1.555 |
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谢谢jpzou，现在checkcif下来只有下面一系列问题了，A类、B类问题各只有一个了，不知道有朋友能解决不。顺带说明，我用过了ISOR 0.001，但是没消除201这类问题。 241_ALERT_2_A Check High Ueq as Compared to Neighbors for N1 #============================================================================== 201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ....... 3 #============================================================================== 041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? 066_ALERT_1_C Predicted and Reported Transmissions Identical . ? 068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? 202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent ......... 1 243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for O1 243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for O2 243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for O3 243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for O4 244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for P1 244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for Si1 302_ALERT_4_C Anion/Solvent Disorder ......................... 24.00 Perc. 341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 15 360_ALERT_2_C Short C(sp3)-C(sp3) Bond C1 - C2_s ... 1.35 Ang. 779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg. CO1 -O1 -AL1 18.545 1.555 18.545 779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg. CO1 -O2 -AL1 2.655 1.555 2.655 779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg. CO1 -O4 -AL1 11.666 1.555 11.666 796_ALERT_4_C O-Atom in CIF Coordinate List out of Sequence .. O2 802_ALERT_4_C CIF Input Record(s) with more than 80 Characters ! 912_ALERT_3_C # Missing FCF Reflections Above STh/L= 0.600 21 #============================================================================== 793_ALERT_2_G Check the Absolute Configuration of P1 ..... R 860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 3 #============================================================================== [ Last edited by id089 on 2008-7-7 at 16:59 ] |
13楼2008-07-07 16:54:34
2楼2008-07-04 21:49:57
3楼2008-07-04 22:34:14
4楼2008-07-05 05:59:21