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zhanghc521铁杆木虫 (正式写手)
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帮忙解析一下晶体数据，能不能确定绝对构型
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Wavelength 0.71073 A Crystal system, space group Orthorhombic, P2(1)2(1)2(1) Unit cell dimensions a = 7.3144(9) A alpha = 90 deg. b = 14.7811(19) A beta = 90 deg. c = 24.933(3) A gamma = 90 deg. Volume 2695.6(6) A^3 Z, Calculated density 4, 1.261 Mg/m^3 Absorption coefficient 0.089 mm^-1 F(000) 1096 Crystal size 0.38 x 0.26 x 0.15 mm Theta range for data collection 2.14 to 25.09 deg. Limiting indices -7<=h<=8, -17<=k<=17, -29<=l<=27 Reflections collected / unique 13491 / 4794 [R(int) = 0.0307] Completeness to theta = 25.09 99.9 % Absorption correction None Max. and min. transmission 0.9866 and 0.9674 Refinement method Full-matrix least-squares on F^2 Data / restraints / parameters 4794 / 0 / 344 Goodness-of-fit on F^2 1.049 Final R indices [I>2sigma(I)] R1 = 0.0363, wR2 = 0.0810 R indices (all data) R1 = 0.0457, wR2 = 0.0874 Absolute structure parameter 0.7(10) Extinction coefficient 0.0094(8) Largest diff. peak and hole 0.134 and -0.162 e.A^-3 |
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5楼2010-01-06 09:03:19
zhanghc521
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2楼2010-01-05 16:30:09
3楼2010-01-05 17:29:22
peterdong
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4楼2010-01-05 21:14:38