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yaoruxin金蟲 (著名寫手)
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[求助]
A類錯(cuò)誤 Occupancy 1. greater than 1.0
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A類錯(cuò)誤如何處理? PLAT075_ALERT_1_A Occupancy 1. greater than 1.0 for ...... BR2 |

鐵桿木蟲 (著名寫手)
| 是否精修了無序的溴,占有率不對(duì),修改占有率。 |

金蟲 (著名寫手)
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TITL CF solution in P63/mmc CELL 1.54184 17.161764 17.161764 11.807656 90 90 120 ZERR 2 0.00124 0.00124 0.001294 0 0 0 LATT 1 SYMM -Y+X,+X,0.5+Z SYMM -Y,-X,0.5-Z SYMM -Y,+X-Y,+Z SYMM -X,-X+Y,-Z SYMM -Y+X,-Y,-Z SYMM -X,-Y,0.5+Z SYMM +Y-X,+Y,0.5-Z SYMM +X,+X-Y,0.5-Z SYMM +Y,-X+Y,0.5+Z SYMM +Y-X,-X,+Z SYMM +Y,+X,-Z SFAC C Br Cu N O H UNIT 34.76328 18 25.56696 52.00008 24 1 L.S. 20 PLAN 25 BOND fmap 2 REM WGHT 0.1181 2.399 FVAR 0.98481 Br1 2 0.38470 0.33799 0.75000 10.50000 0.03053 0.04217 0.04181 = 0.00000 0.00000 0.01631 Br2 2 0.15850 0.07925 0.75000 0.23919 0.03975 0.02882 0.23689 = 0.00000 -0.00000 0.01987 Cu1 3 0.34991 0.34991 0.50000 10.50000 0.01519 0.01519 0.06100 = -0.00254 0.00254 0.00771 Cu2 3 0.22298 0.23878 0.75000 10.50000 0.03824 0.04890 0.04742 = 0.00000 -0.00000 0.02975 O1 5 0.39127 0.47997 0.51787 11.00000 0.01450 0.02209 0.05742 = -0.00536 0.00097 0.00822 N2 4 0.17669 0.27775 0.61344 11.00000 0.02087 0.03466 0.03652 = 0.00367 -0.00021 0.01788 N1 4 0.22327 0.32064 0.52096 11.00000 0.01888 0.02121 0.04345 = 0.00152 0.00000 0.01181 C1 1 0.17269 0.34538 0.46478 10.50000 0.02041 0.02487 0.05155 = 0.00970 0.00485 0.01244 AFIX 43 H1 6 0.18786 0.37572 0.39589 10.50000 -1.20000 AFIX 0 N3 4 0.33333 0.66667 0.35887 10.16667 0.03289 0.03289 0.12086 = 0.00000 -0.00000 0.01645 C2 1 0.47448 0.52552 0.50892 10.50000 0.02414 0.02414 0.03630 = 0.00060 -0.00060 0.01553 C3 1 0.28537 0.57073 0.31836 0.35592 0.05811 0.01682 0.10777 = 0.00122 0.00061 0.00841 AFIX 23 H3a 6 0.22403 0.53973 0.34643 0.61867 -1.20000 H3b 6 0.31569 0.53973 0.34643 0.16582 -1.20000 AFIX 0 C4 1 0.33333 0.66667 0.47037 0.05785 0.04390 0.04390 0.03483 = 0.00000 -0.00000 0.02195 Cu3 3 0.00000 0.00000 0.69836 0.06561 0.05866 0.05866 0.15176 = 0.00000 0.00000 0.02933 HKLF 4 END |
金蟲 (著名寫手)
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TITL CF solution in P63/mmc CELL 1.54184 17.161764 17.161764 11.807656 90 90 120 ZERR 2 0.00124 0.00124 0.001294 0 0 0 LATT 1 SYMM -Y+X,+X,0.5+Z SYMM -Y,-X,0.5-Z SYMM -Y,+X-Y,+Z SYMM -X,-X+Y,-Z SYMM -Y+X,-Y,-Z SYMM -X,-Y,0.5+Z SYMM +Y-X,+Y,0.5-Z SYMM +X,+X-Y,0.5-Z SYMM +Y,-X+Y,0.5+Z SYMM +Y-X,-X,+Z SYMM +Y,+X,-Z SFAC C Br Cu N O H UNIT 34.76328 18 25.56696 52.00008 24 1 L.S. 20 PLAN 25 BOND fmap 2 REM WGHT 0.1181 2.399 FVAR 0.98481 Br1 2 0.38470 0.33799 0.75000 10.50000 0.03053 0.04217 0.04181 = 0.00000 0.00000 0.01631 Br2 2 0.15850 0.07925 0.75000 0.23919 0.03975 0.02882 0.23689 = 0.00000 -0.00000 0.01987 Cu1 3 0.34991 0.34991 0.50000 10.50000 0.01519 0.01519 0.06100 = -0.00254 0.00254 0.00771 Cu2 3 0.22298 0.23878 0.75000 10.50000 0.03824 0.04890 0.04742 = 0.00000 -0.00000 0.02975 O1 5 0.39127 0.47997 0.51787 11.00000 0.01450 0.02209 0.05742 = -0.00536 0.00097 0.00822 N2 4 0.17669 0.27775 0.61344 11.00000 0.02087 0.03466 0.03652 = 0.00367 -0.00021 0.01788 N1 4 0.22327 0.32064 0.52096 11.00000 0.01888 0.02121 0.04345 = 0.00152 0.00000 0.01181 C1 1 0.17269 0.34538 0.46478 10.50000 0.02041 0.02487 0.05155 = 0.00970 0.00485 0.01244 AFIX 43 H1 6 0.18786 0.37572 0.39589 10.50000 -1.20000 AFIX 0 N3 4 0.33333 0.66667 0.35887 10.16667 0.03289 0.03289 0.12086 = 0.00000 -0.00000 0.01645 C2 1 0.47448 0.52552 0.50892 10.50000 0.02414 0.02414 0.03630 = 0.00060 -0.00060 0.01553 C3 1 0.28537 0.57073 0.31836 0.35592 0.05811 0.01682 0.10777 = 0.00122 0.00061 0.00841 AFIX 23 H3a 6 0.22403 0.53973 0.34643 0.61867 -1.20000 H3b 6 0.31569 0.53973 0.34643 0.16582 -1.20000 AFIX 0 C4 1 0.33333 0.66667 0.47037 0.05785 0.04390 0.04390 0.03483 = 0.00000 -0.00000 0.02195 Cu3 3 0.00000 0.00000 0.69836 0.06561 0.05866 0.05866 0.15176 = 0.00000 0.00000 0.02933 HKLF 4 END |
金蟲 (著名寫手)
至尊木蟲 (職業(yè)作家)

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Br2 2 0.15850 0.07925 0.75000 0.23919 0.03975 0.02882 0.23689 = 0.00000 -0.00000 0.01987 C3 1 0.28537 0.57073 0.31836 0.35592 0.05811 0.01682 0.10777 = 0.00122 0.00061 0.00841 C4 1 0.33333 0.66667 0.47037 0.05785 0.04390 0.04390 0.03483 = 0.00000 -0.00000 0.02195 Cu3 3 0.00000 0.00000 0.69836 0.06561 0.05866 0.05866 0.15176 = 0.00000 0.00000 0.02933 以上這些院子的占有率都有問題如果Br2是在C4軸上的話,像Xi老師說的占有率應(yīng)該是10.25.C3如果在C3軸上,占有率應(yīng)該為10.333333. 而你的C4和Cu3的占有率顯然是錯(cuò)的,只有大約5%的占有率?看看這兩個(gè)原子有沒有定錯(cuò)。 做位置無序的話,要用到PART命令。 去SHELX的說明書里看下吧;蛘哒覀(gè)身邊的人問問。 |


新蟲 (初入文壇)
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