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【求助】这个b类问题怎么解决已有6人参与
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Alert level B PLAT417_ALERT_2_B Short Inter D-H..H-D H2A .. H2C .. 1.92 Ang. PLAT417 -------------------------------------------------------------------------------- PLAT417 Type_2 Test for short non-bonding inter D-H..H-D contacts -------------------------------------------------------------------------------- Short non-bonding inter D-H..H-D contacts may be related to disordered or misplaced H-atoms. Experience has shown that any intermolecular H...H separation of less than 1.8 Angstroms between unit-occupancy H atoms is a clear indicator that one or both of these H atoms may be wrongly placed. [ Last edited by nash603 on 2010-8-19 at 20:53 ] |
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3楼2010-07-15 19:30:17
4楼2010-07-17 21:40:54
高手帮改下ins
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b类错误(晶体中有一分子水) PLAT417_ALERT_2_B Short Inter D-H..H-D H2A .. H2C .. 1.92 Ang TITL r91117g in P-1 CELL 0.71073 8.5875 9.0151 11.3528 77.886 69.958 73.661 ZERR 2.00 0.0017 0.0018 0.0023 0.030 0.030 0.030 LATT 1 SFAC C H N O UNIT 38 32 8 4 OMIT -3 50.04 ACTA CONF EQIV $1 x+1, y, z HTAB O1 O2_$1 EQIV $2 -x+1, -y+1, -z+1 HTAB O2 N3_$2 HTAB N2 O2_$2 EQIV $3 x, y, z-1 HTAB O2 N4_$3 HTAB SIZE 0.22 0.20 0.16 L.S. 4 BOND $H FMAP 2 PLAN 20 DFIX 0.90 0.01 N2 H2C DFIX 1.45 0.01 H2A H2B DFIX 0.85 0.01 O2 H2A O2 H2B WGHT 0.073600 FVAR 1.55836 MOLE 1 O1 4 1.354438 0.110088 0.442748 11.00000 0.02127 0.02326 = 0.01604 -0.00430 -0.00037 -0.00124 AFIX 147 H1 2 1.359744 0.180719 0.383762 11.00000 -1.50000 AFIX 0 N1 3 0.954552 0.272264 1.012200 11.00000 0.01736 0.01537 = 0.01441 -0.00278 -0.00282 -0.00328 N2 3 0.809618 0.467376 0.909931 11.00000 0.01534 0.01525 = 0.01315 -0.00104 -0.00349 -0.00231 N3 3 0.521226 0.702987 0.992165 11.00000 0.01571 0.01748 = 0.02144 0.00037 -0.00596 -0.00299 N4 3 0.682258 0.366799 1.321160 11.00000 0.01804 0.01774 = 0.01513 -0.00272 -0.00387 -0.00270 C1 1 1.121804 0.119499 0.776155 11.00000 0.01960 0.01673 = 0.01599 0.00057 -0.00556 -0.00561 AFIX 43 H1A 2 1.106679 0.050209 0.850251 11.00000 -1.20000 AFIX 0 C2 1 1.228613 0.066266 0.664240 11.00000 0.01636 0.01504 = 0.02146 -0.00539 -0.00378 -0.00231 AFIX 43 H2 2 1.285386 -0.038052 0.663321 11.00000 -1.20000 AFIX 0 C3 1 1.251788 0.168724 0.552128 11.00000 0.01410 0.02036 = 0.01410 -0.00574 -0.00255 -0.00446 C4 1 1.166029 0.324533 0.554653 11.00000 0.02074 0.01888 = 0.01279 0.00059 -0.00593 -0.00612 AFIX 43 H4 2 1.180754 0.393499 0.480364 11.00000 -1.20000 AFIX 0 C5 1 1.059209 0.376791 0.667223 11.00000 0.01991 0.01386 = 0.01843 -0.00280 -0.00650 -0.00252 AFIX 43 H5 2 1.001815 0.480960 0.667902 11.00000 -1.20000 AFIX 0 C6 1 1.035819 0.275645 0.780357 11.00000 0.01406 0.01774 = 0.01587 -0.00272 -0.00406 -0.00566 C7 1 0.933824 0.334569 0.900448 11.00000 0.01539 0.01423 = 0.01660 -0.00239 -0.00383 -0.00413 C8 1 0.745786 0.494129 1.034851 11.00000 0.01397 0.01584 = 0.01307 -0.00221 -0.00209 -0.00500 C9 1 0.613919 0.635034 1.071906 11.00000 0.01296 0.01415 = 0.01680 0.00027 -0.00160 -0.00531 C10 1 0.589234 0.699201 1.180343 11.00000 0.01841 0.01844 = 0.01845 -0.00113 -0.00362 -0.00609 AFIX 43 H10 2 0.657538 0.653464 1.232544 11.00000 -1.20000 AFIX 0 C11 1 0.462147 0.831452 1.209228 11.00000 0.02305 0.01758 = 0.02445 -0.00630 0.00087 -0.00488 AFIX 43 H11 2 0.444075 0.876297 1.280852 11.00000 -1.20000 AFIX 0 C12 1 0.362275 0.896146 1.130190 11.00000 0.01866 0.01730 = 0.03746 -0.00637 -0.00179 0.00244 AFIX 43 H12 2 0.273023 0.982782 1.149308 11.00000 -1.20000 AFIX 0 C13 1 0.397365 0.830096 1.023060 11.00000 0.01797 0.02033 = 0.03171 0.00147 -0.00924 -0.00093 AFIX 43 H13 2 0.331779 0.875883 0.968948 11.00000 -1.20000 AFIX 0 C14 1 0.837066 0.370662 1.096928 11.00000 0.01292 0.01501 = 0.01496 -0.00340 -0.00248 -0.00339 C15 1 0.831853 0.327291 1.230679 11.00000 0.01714 0.01194 = 0.01663 -0.00302 -0.00448 -0.00393 C16 1 0.979156 0.240990 1.259859 11.00000 0.01791 0.01449 = 0.01927 -0.00364 -0.00477 -0.00303 AFIX 43 H16 2 1.080112 0.214321 1.195560 11.00000 -1.20000 AFIX 0 C17 1 0.974529 0.195378 1.384362 11.00000 0.02297 0.01655 = 0.02455 -0.00041 -0.01292 -0.00401 AFIX 43 H17 2 1.071311 0.136170 1.405318 11.00000 -1.20000 AFIX 0 C18 1 0.822934 0.239414 1.477717 11.00000 0.03038 0.02169 = 0.01682 0.00051 -0.01035 -0.00853 AFIX 43 H18 2 0.816567 0.212969 1.562681 11.00000 -1.20000 AFIX 0 C19 1 0.681342 0.323443 1.442039 11.00000 0.02303 0.02078 = 0.01448 -0.00222 -0.00237 -0.00532 AFIX 43 H19 2 0.579592 0.351619 1.505257 11.00000 -1.20000 AFIX 0 MOLE 2 O2 4 0.399642 0.348960 0.255459 11.00000 0.01952 0.03145 = 0.01794 -0.00046 -0.00584 -0.00599 H2A 2 0.439444 0.337376 0.175023 11.00000 0.06766 H2B 2 0.472905 0.374229 0.280309 11.00000 0.06563 H2C 2 0.764342 0.519203 0.847245 11.00000 0.04180 HKLF 4 REM r91117g in P-1 REM R1 = 0.0376 for 2155 Fo > 4sig(Fo) and 0.0452 for all 2746 data REM 239 parameters refined using 4 restraints END WGHT 0.0733 0.0000 REM Highest difference peak 0.195, deepest hole -0.252, 1-sigma level 0.047 Q1 1 0.6783 0.5517 1.0571 11.00000 0.05 0.20 Q2 1 0.5493 0.6658 0.9205 11.00000 0.05 0.19 Q3 1 0.6268 0.5634 0.9510 11.00000 0.05 0.19 Q4 1 1.2857 0.1392 0.6158 11.00000 0.05 0.18 Q5 1 0.8380 0.3781 1.1579 11.00000 0.05 0.17 Q6 1 1.1264 0.1138 0.8189 11.00000 0.05 0.16 Q7 1 1.2422 0.1129 0.7211 11.00000 0.05 0.16 Q8 1 0.8228 0.4727 1.0631 11.00000 0.05 0.16 Q9 1 0.9945 0.3005 0.8384 11.00000 0.05 0.16 Q10 1 0.5411 0.3762 1.3978 11.00000 0.05 0.15 Q11 1 0.7152 0.2199 1.3857 11.00000 0.05 0.15 Q12 1 1.1530 0.2148 0.7784 11.00000 0.05 0.15 Q13 1 0.1089 1.0225 1.2694 11.00000 0.05 0.15 Q14 1 1.0729 0.3076 0.7393 11.00000 0.05 0.15 Q15 1 0.9977 0.2666 1.3177 11.00000 0.05 0.15 Q16 1 1.1704 0.3566 0.6187 11.00000 0.05 0.14 Q17 1 0.7379 0.4091 1.0776 11.00000 0.05 0.14 Q18 1 1.0635 0.0385 0.9247 11.00000 0.05 0.14 Q19 1 0.3646 0.4761 0.1807 11.00000 0.05 0.14 Q20 1 0.5713 0.7918 1.0163 11.00000 0.05 0.13 [ Last edited by xiaoguoy on 2010-7-18 at 08:26 ] |
5楼2010-07-18 08:22:45