****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040173 Symmetry constraint is: TETRAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.056 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 18.6710 4.762679 1 0 1 2 18.6752 4.761608 0.0042 0.001071 28.7742 3.105995 1 1 2 2 28.7753 3.105875 0.0011 0.000120 29.0850 3.073444 1 0 3 2 29.0930 3.072616 0.0080 0.000828 31.4836 2.844128 0 0 4 2 31.4846 2.844036 0.0010 0.000092 34.2241 2.622019 2 0 0 2 34.2313 2.621486 0.0072 0.000534 39.2471 2.296754 2 1 1 2 39.2524 2.296457 0.0053 0.000296 39.9788 2.256330 1 1 4 2 39.9750 2.256533 -0.0038 -0.000204 43.3743 2.087007 1 0 5 2 43.3707 2.087173 -0.0036 -0.000166 45.4982 1.994278 1 2 3 2 45.4981 1.994283 -0.0001 -0.000005 47.1660 1.927490 2 0 4 2 47.1644 1.927553 -0.0016 -0.000062 49.1620 1.853711 2 2 0 2 49.1632 1.853670 0.0012 0.000041 53.0252 1.727254 3 0 1 2 53.0206 1.727392 -0.0046 -0.000138 54.3576 1.687977 1 1 6 2 54.3543 1.688071 -0.0033 -0.000094 56.3490 1.632894 1 2 5 2 56.3508 1.632847 0.0018 0.000047 57.9427 1.591673 3 1 2 2 57.9403 1.591733 -0.0024 -0.000060 59.5315 1.552890 2 2 4 2 59.5295 1.552938 -0.0020 -0.000048 64.6137 1.442366 3 2 1 2 64.6118 1.442403 -0.0019 -0.000037 65.6513 1.422039 0 0 8 2 65.6524 1.422018 0.0011 0.000021 67.5762 1.386104 3 0 5 2 67.5833 1.385976 0.0071 0.000128 69.1838 1.357743 2 3 3 2 69.1843 1.357734 0.0005 0.000009 70.4962 1.335627 1 2 7 2 70.4922 1.335693 -0.0040 -0.000066 72.0394 1.310742 4 0 0 2 72.0394 1.310743 0.0000 -0.000001 75.1703 1.263683 1 4 1 2 75.1666 1.263737 -0.0037 -0.000054 82.2012 1.172396 4 2 0 2 82.2039 1.172364 0.0027 0.000032 86.1659 1.128287 2 2 8 2 86.1679 1.128267 0.0020 0.000021 rmse = 0.00004038804 A = 5.24297(7) B = 5.24297(7) C = 11.3761(3) Alpha = 90. Beta = 90. Gamma = 90. Volume = 312.715(9)