****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070268 Symmetry constraint is: TRICLINIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.031 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 15.1010 5.874006 -1 -1 1 2 15.1056 5.872210 0.0046 0.001796 22.0179 4.039255 -2 0 1 2 22.0187 4.039115 0.0008 0.000140 22.9692 3.873845 1 -1 1 2 22.9713 3.873492 0.0021 0.000353 23.6339 3.766235 1 1 1 2 23.6368 3.765778 0.0029 0.000457 25.5345 3.489710 -1 -1 2 2 25.5354 3.489593 0.0009 0.000117 25.7737 3.457824 -2 -2 1 2 25.7739 3.457795 0.0002 0.000029 26.4520 3.370571 -1 1 2 2 26.4523 3.370539 0.0003 0.000033 28.0077 3.186579 0 0 2 2 28.0112 3.186187 0.0035 0.000393 28.2970 3.154619 2 2 0 2 28.3030 3.153963 0.0060 0.000656 29.8397 2.994777 1 -3 1 2 29.8452 2.994237 0.0055 0.000540 31.3953 2.849700 1 3 1 2 31.3954 2.849695 0.0001 0.000005 31.6323 2.828867 -1 -3 2 2 31.6340 2.828722 0.0017 0.000144 33.8610 2.647426 -1 3 2 2 33.8621 2.647345 0.0011 0.000082 35.3075 2.542113 -2 -4 1 2 35.3069 2.542158 -0.0006 -0.000045 36.2621 2.477295 -2 4 1 2 36.2548 2.477776 -0.0073 -0.000481 36.6951 2.449026 2 2 1 2 36.6884 2.449460 -0.0067 -0.000434 38.5377 2.335970 -1 5 1 2 38.5326 2.336268 -0.0051 -0.000298 39.1115 2.302984 -3 -3 1 2 39.1107 2.303027 -0.0008 -0.000044 41.2730 2.187139 0 4 2 2 41.2729 2.187143 -0.0001 -0.000005 42.3275 2.135018 0 6 0 2 42.3304 2.134880 0.0029 0.000138 46.9045 1.936653 2 -2 2 2 46.9021 1.936746 -0.0024 -0.000094 47.5521 1.911761 -4 2 2 2 47.5542 1.911682 0.0021 0.000078 48.3271 1.882878 2 2 2 2 48.3268 1.882889 -0.0003 -0.000011 49.1091 1.854690 -2 6 0 2 49.1061 1.854795 -0.0030 -0.000105 51.3401 1.779162 -2 0 4 2 51.3397 1.779174 -0.0004 -0.000012 55.3258 1.659978 2 4 2 2 55.3282 1.659910 0.0024 0.000068 58.7694 1.570601 0 -2 4 2 58.7682 1.570631 -0.0012 -0.000030 61.7342 1.502055 -2 -8 1 2 61.7326 1.502090 -0.0016 -0.000034 63.0262 1.474322 -2 8 0 2 63.0296 1.474250 0.0034 0.000072 66.1970 1.411146 1 1 4 2 66.1976 1.411134 0.0006 0.000011 rmse = 0.00002988451 A =8.1615(4) B =12.8396(3) C =7.1332(2) Alpha =93.850(4) Beta =116.450(3) Gamma =89.017(3) Volume = 667.66(3)