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xtuchen至尊木蟲(chóng) (文壇精英)
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[交流]
【求助】這個(gè)問(wèn)題要怎么解決
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Due to their apparent higher libration, hydrogen atoms of terminal methyl groups should be refined with Uiso = 1.5 Ueq (C-methyl) instead of 1.2. Please re-refine accordingly and upload the new cif and fcf. 這個(gè)要怎么改,具體怎么操作。本人不大會(huì)用SHELXTL。請(qǐng)?jiān)敿?xì)說(shuō)明。留下QQ號(hào)交流最好,謝謝! |
至尊木蟲(chóng) (文壇精英)
至尊木蟲(chóng) (文壇精英)
至尊木蟲(chóng) (文壇精英)
鐵桿木蟲(chóng) (職業(yè)作家)

木蟲(chóng) (正式寫(xiě)手)
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是不是就是在XSHELL里點(diǎn)ATOM,再點(diǎn)INFO ON ALL 出現(xiàn)一下數(shù)據(jù) LABEL PEAK HEIGHT TYPE X Y Z HYBRID CHARGE UEQ H3 --- H 0.898 0.250 0.065 sp3 0 -1.200 C4 --- C 0.836 0.161 0.119 sp3 0 0.030 H4 --- H 0.787 0.178 0.158 sp3 0 -1.200 C21 --- C 1.293 0.658 -0.311 sp3 0 0.038 H21A --- H 1.332 0.623 -0.273 sp3 0 -1.200 H21B --- H 1.279 0.643 -0.402 sp3 0 -1.200 C22 --- C 1.337 0.728 -0.315 sp3 0 0.053 H22A --- H 1.353 0.742 -0.225 sp3 0 -1.200 H22B --- H 1.298 0.764 -0.352 sp3 0 -1.200 H36A --- H 0.339 0.432 0.791 sp3 0 -1.500 H36B --- H 0.239 0.435 0.808 sp3 0 -1.500 H36C --- H 0.277 0.433 0.665 sp3 0 -1.500 UEQ=-1.500就可以了? |
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