****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060024 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.027 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 21.5573 4.123919 1 1 0 2 21.5633 4.122779 0.0060 0.001140 22.7646 3.907608 0 2 1 2 22.7656 3.907434 0.0010 0.000174 24.0537 3.700792 1 1 1 2 24.0589 3.699996 0.0052 0.000796 27.8296 3.206165 1 2 0 2 27.8316 3.205934 0.0020 0.000231 29.3654 3.041729 0 2 2 2 29.3727 3.040985 0.0073 0.000744 29.8313 2.995233 1 2 1 2 29.8372 2.994651 0.0059 0.000582 30.4016 2.940282 1 1 2 2 30.4037 2.940081 0.0021 0.000201 36.0805 2.489106 1 3 0 2 36.0799 2.489143 -0.0006 -0.000037 37.5026 2.397853 1 0 3 2 37.5037 2.397785 0.0011 0.000068 37.6972 2.385912 1 3 1 2 37.6911 2.386287 -0.0061 -0.000375 38.0895 2.362218 0 2 3 2 38.0888 2.362259 -0.0007 -0.000041 38.9145 2.313982 1 1 3 2 38.9139 2.314017 -0.0006 -0.000035 40.8637 2.207918 0 4 0 2 40.8637 2.207920 0.0000 -0.000003 41.4813 2.176439 2 1 1 2 41.4786 2.176576 -0.0027 -0.000137 42.9100 2.107178 1 2 3 2 42.9100 2.107179 0.0000 -0.000001 43.9114 2.061388 2 2 0 2 43.9114 2.061389 0.0000 -0.000001 48.7035 1.869058 1 1 4 2 48.7026 1.869090 -0.0009 -0.000033 48.9799 1.859149 1 3 3 2 48.9802 1.859139 0.0003 0.000011 49.8865 1.827447 2 3 0 2 49.8860 1.827463 -0.0005 -0.000016 50.6404 1.801981 1 4 2 2 50.6433 1.801883 0.0029 0.000098 51.1351 1.785694 2 3 1 2 51.1387 1.785576 0.0036 0.000118 54.7706 1.675388 2 3 2 2 54.7728 1.675325 0.0022 0.000063 55.3496 1.659216 2 2 3 2 55.3505 1.659191 0.0009 0.000025 56.6516 1.624116 1 4 3 2 56.6478 1.624216 -0.0038 -0.000100 60.2592 1.535177 2 1 4 2 60.2571 1.535227 -0.0021 -0.000049 60.5035 1.529559 2 3 3 2 60.4975 1.529698 -0.0060 -0.000138 60.9047 1.520436 0 4 4 2 60.9022 1.520493 -0.0025 -0.000056 62.4618 1.486206 1 2 5 2 62.4538 1.486378 -0.0080 -0.000171 63.4349 1.465722 3 2 0 2 63.4285 1.465853 -0.0064 -0.000132 65.6231 1.422023 1 5 3 2 65.6177 1.422128 -0.0054 -0.000104 66.3650 1.407908 2 5 0 2 66.3708 1.407799 0.0058 0.000109 66.8962 1.398008 0 0 6 2 66.8977 1.397980 0.0015 0.000028 68.0037 1.377903 2 3 4 2 68.0146 1.377708 0.0109 0.000195 69.1212 1.358320 3 0 3 2 69.1236 1.358278 0.0024 0.000042 69.8654 1.345656 2 1 5 2 69.8623 1.345708 -0.0031 -0.000053 73.9218 1.281492 1 2 6 2 73.9249 1.281446 0.0031 0.000046 84.0718 1.150667 1 1 7 2 84.0731 1.150653 0.0013 0.000014 rmse = 0.00004909743 A =4.6619(2) B =8.8317(3) C =8.3879(2) Alpha =90 Beta =90 Gamma =90 Volume = 345.35(1)