晶体精修出现很多A类错误，请指导怎么解决，谢谢？SYMM001_ALERT_1_A??_symmetry_cell_setting is missing? ?? ?? ?? ?The cell setting should be one of the following? ?? ?? ?? ?*??triclinic? ?? ?? ?? ?*??monoclinic? ?? ?? ?? ?*??orthorhombic? ?? ?? ?? ?*??tetragonal? ?? ?? ?? ?*??rhombohedral? ?? ?? ?? ?*??trigonal? ?? ?? ?? ?*??hexagonal? ?? ?? ?? ?*??cubic? ?? ?? ?? ?The following tests will not be performed.? ?? ?? ?? ?SYMMS_01,SYMMS_02EXPT005_ALERT_1_A??_exptl_crystal_description is missing? ?? ?? ?? ?Crystal habit description.? ?? ?? ?? ?The following tests will not be performed.? ?? ?? ?? ?CRYSR_01DIFF003_ALERT_1_A??_diffrn_measurement_device_type is missing? ?? ?? ?? ?Diffractometer make and type. Replaces _diffrn_measurement_type.SHFSU01_ALERT_2_A??The absolute value of parameter shift to su ratio > 0.20? ?? ?? ?? ?Absolute value of the parameter shift to su ratio given? ?3.681? ?? ?? ?? ?Additional refinement cycles may be required.PLAT043_ALERT_1_A Calculated and Reported Mol. Weight Differ by ..? ???853.58 Check PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .? ?? ?80.22 %? ???PLAT080_ALERT_2_A Maximum Shift/Error ............................? ?? ? 3.68 Why ? PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........? ???Please Do ! PLAT211_ALERT_2_A ADP of Atom O1? ?? ?is N.P.D. or (nearly) 2D ...? ???Please Check And 9 other PLAT211 AlertsMore ...PLAT213_ALERT_2_A Atom N26? ?? ?? ?? ? has ADP max/min Ratio .....? ?? ???5.5 prolatAnd 5 other PLAT213 AlertsLess ...PLAT213_ALERT_2_A Atom C14? ?? ?? ?? ? has ADP max/min Ratio .....? ?? ???6.5 prolatPLAT213_ALERT_2_A Atom C30? ?? ?? ?? ? has ADP max/min Ratio .....? ?? ???9.4 oblatePLAT213_ALERT_2_A Atom C40? ?? ?? ?? ? has ADP max/min Ratio .....? ?? ???5.4 prolatPLAT213_ALERT_2_A Atom C71? ?? ?? ?? ? has ADP max/min Ratio .....? ?? ???6.1 prolatPLAT213_ALERT_2_A Atom C75? ?? ?? ?? ? has ADP max/min Ratio .....? ?? ???5.7 oblatePLAT214_ALERT_2_A Atom F20? ???(Anion/Solvent) ADP max/min Ratio? ?? ?? ? 9.0 oblatePLAT353_ALERT_3_A Long? ? N-H (N0.87,N1.01A)??N38? ? -? ?H13_a??..? ?? ? 1.41 Ang.??PLAT431_ALERT_2_A Short Inter HL..A??Contact F22? ? ..??N38? ???..? ?? ? 2.20 Ang.??PLAT431_ALERT_2_A Short Inter HL..A??Contact F24? ? ..??N38? ???..? ?? ? 2.30 Ang.查看更多5个回答 . 10人已关注
化学系研究生学习自旋的文献？自旋是经典力学中没有的概念。自旋的理解必须从Stern-Gerlach实验开始（见倪光炯），然后看Weissbluth或Pauncz。否则就沦为数学游戏了。[7]是本最浅的，一步不跳，适合于入门者。当然，入门之后，你会嫌它不精练。[1] Weissbluth, M., Atoms and Molecules, Academic Press, 1978; Ch.1. [2] Pauncz, R., Spin Eigenfunctions Construction and Use, Plenum, 1979.? ?Pauncz, R., The Construction of Spin Eigenfunctions, An Exercise Book, Springer, 2000.[3] Pauncz, R., The Symmetric Group in Quantum Chemistry, CRC, 1995; Ch.5.[4] 倪光炯，《高等量子力学》，第2版，复旦大学出版社，2005。[5] 林辛未,殷传宗，《量子力学中的角动量》，西南师大出版社，2004。[6] Thompson, W.J., Angular Momentum: An Illustrated Guide to Rotational Symmetry for Physical Systems, Wiley-VCH, 2004.[7] Atkins, P.W., Friedman, R.S., Molecular Quantum Mechanics, 5th ed, Oxford Univ Press, 2011.查看更多5个回答 . 4人已关注
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