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nk_huaxue

金虫 (小有名气)

应助: 30 (小学生)
金币: 522.7
散金: 29
帖子: 245
在线: 85小时
虫号: 972363
注册: 2010-03-16
性别: GG
专业: 金属有机化学

[求助] 如何计算分子的半径？

如题，得到单晶结构（数据如下）。不知道那位大仙知道如何从晶体数据中计算出单个分子的分子半径。谢谢指导！
Table 1. Crystal data and structure refinement for xy08.
Identification code xy08
Empirical formula C40 H70 Au4 N6 P4
Formula weight 1546.76
Temperature 100(2) K
Wavelength 0.71073 Å
Crystal system Orthorhombic
Space group P n a 21
Unit cell dimensions a = 17.0309(10) Å = 90°.
b = 23.5362(14) Å = 90°.
c = 12.0454(7) Å  = 90°.
Volume 4828.3(5) Å3
Z 4
Density (calculated) 2.128 Mg/m3
Absorption coefficient 12.283 mm-1
F(000) 2912
Crystal size 0.322 x 0.023 x 0.023 mm3
Theta range for data collection 1.476 to 27.500°.
Index ranges -22≤h≤21, -29≤k≤30, -15≤l≤15
Reflections collected 74359
Independent reflections 11069 [R(int) = 0.0468]
Completeness to theta = 25.242° 100.0 %
Absorption correction Analytical
Max. and min. transmission 0.8264 and 0.3022
Refinement method Full-matrix least-squares on F2
Data / restraints / parameters 11069 / 1 / 483
Goodness-of-fit on F2 0.918
Final R indices [I>2sigma(I)] R1 = 0.0195, wR2 = 0.0428 [10723]
R indices (all data) R1 = 0.0227, wR2 = 0.0435
Absolute structure parameter -0.016(3)
Extinction coefficient n/a
Largest diff. peak and hole 1.519 and -0.829 e.Å-3

xy08full.jpg

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