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cif导入Platon算出的LIS文件中的Pi-Pi堆积作用 已有1人参与
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审稿意见： In the crystal structure of 1, π-π stacking interactions are analysed between layers. However, only 1 interaction is shown. There's probably much more interactions, please describe these properly (check PLATON listing)? 看不懂审稿人要我做什么？小白求助，所以请尽量详细点哦，谢谢 下面是cif导入Platon算出的LIS文件中的Pi-Pi堆积作用： Analysis of Short Ring-Interactions with Cg-Cg Distances < 6.0 Angstrom and Beta < 60.0Deg. ==================================================================================================================================== - Cg(I) = Plane number I (= ring number in () above) - Alpha = Dihedral Angle between Planes I and J (Deg) - Beta = Angle Cg(I)-->Cg(J) or Cg(I)-->Me vector and normal to plane I (Deg) - Gamma = Angle Cg(I)-->Cg(J) vector and normal to plane J (Deg) - Cg-Cg = Distance between ring Centroids (Ang.) - CgI_Perp = Perpendicular distance of Cg(I) on ring J (Ang.) - CgJ_Perp = Perpendicular distance of Cg(J) on ring I (Ang.) - Slippage = Distance between Cg(I) and Perpendicular Projection of Cg(J) on Ring I (Ang). - P,Q,R,S = J-Plane Parameters for Carth. Coord. (Xo, Yo, Zo) Cg(I) Res(I) Cg(J) [ ARU(J)] Cg-Cg Transformed J-Plane P, Q, R, S Alpha Beta Gamma CgI_Perp CgJ_Perp Slippage Cg(1) [ 1] -> Cg(1) [ 2677.01] 3.534(2) 0.4433-0.8964-0.0024 -8.4940 0 20.0 20.0 3.3215(14) 3.3214(14) 1.208 Cg(1) [ 1] -> Cg(3) [ 1555.01] 4.716(2) 0.9094 0.1727-0.3784 -5.9344 75.57(17) 55.8 57.4 2.5407(15) -2.6500(14) Cg(1) [ 1] -> Cg(4) [ 1556.01] 5.750(2) 0.0063-0.0922 0.9957 17.8120 85.2(2) 36.6 48.9 -3.7799(15) -4.6179(19) Cg(1) [ 1] -> Cg(4) [ 2666.01] 5.586(2) -0.0063 0.0922-0.9957 -10.1797 85.2(2) 48.5 46.4 -3.8524(15) -3.7035(19) Cg(2) [ 1] -> Cg(2) [ 2776.01] 3.888(3) 0.0995-0.9947-0.0245 -10.6871 0 28.2 28.2 3.4259(18) 3.4259(18) 1.838 Cg(2) [ 1] -> Cg(4) [ 1555.01] 4.692(3) 0.0063-0.0922 0.9957 3.3284 86.1(2) 57.4 58.9 2.4226(16) -2.5264(19) Cg(3) [ 1] -> Cg(1) [ 1555.01] 4.716(2) -0.4433 0.8964 0.0024 5.1725 75.57(17) 57.4 55.8 -2.6500(14) 2.5407(15) Cg(3) [ 1] -> Cg(3) [ 2567.01] 3.623(2) -0.9094-0.1727 0.3784 9.2681 0 23.1 23.1 -3.3337(15) -3.3336(15) 1.420 Cg(3) [ 1] -> Cg(4) [ 2666.01] 5.279(3) -0.0063 0.0922-0.9957 -10.1797 67.2(2) 20.2 47.1 -3.5928(15) 4.953(2) Cg(4) [ 1] -> Cg(1) [ 1554.01] 5.750(2) -0.4433 0.8964 0.0024 7.4774 85.2(2) 48.9 36.6 -4.6180(19) -3.7799(15) Cg(4) [ 1] -> Cg(1) [ 2666.01] 5.586(2) 0.4433-0.8964-0.0024 0.8439 85.2(2) 46.4 48.5 -3.7033(19) -3.8523(15) Cg(4) [ 1] -> Cg(2) [ 1555.01] 4.691(3) -0.0995 0.9947 0.0245 7.2611 86.1(2) 58.9 57.4 -2.5265(19) 2.4226(16) Cg(4) [ 1] -> Cg(3) [ 1554.01] 5.603(3) 0.9094 0.1727-0.3784 0.8741 67.2(2) 43.9 69.2 1.990(2) -4.0394(15) Cg(4) [ 1] -> Cg(3) [ 2666.01] 5.279(3) -0.9094-0.1727 0.3784 -7.8168 67.2(2) 47.1 20.2 4.953(2) -3.5928(15) ---------- -------------------------------------------- Min or Max 3.534 0.0 20.0 69.2 -4.618 -4.618 |
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2楼2017-06-15 17:08:35
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3楼2017-06-15 17:26:22
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